ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4413275

Chemical ID:

4413275

Name [?]:

4-(3,4-dichlorophenoxy)-N-(3-methoxypropyl)butan-1-amine

SMILES [?]:

COCCCNCCCCOc1ccc(c(c1)Cl)Cl

InChi [?]:

InChI=1/C14H21Cl2NO2/c1-18-9-4-8-17-7-2-3-10-19-12-5-6-13(15)14(16)11-12/h5-6,11,17H,2-4,7-10H2,1H3

InChi Info:

AuxInfo=1/0/N:1,8,9,4,13,14,7,5,3,10,17,12,15,16,19,18,6,2,11/rA:19nCOCCCNCCCCOCCCCCCClCl/rB:s1;s2;s3;s4;s5;s6;s7;s8;s9;s10;s11;s12;d13;s14;d15;d12s16;s16;s15;/rC:;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₄H₂₁Cl₂NO₂
All Atoms:	19
Heavy Atoms:	19
Chiral Atoms:	0

ZAP Information [?]

Total:	9.85857
Area:	554.296
Solvation:	-3.99883
Coulombic:	-25.1781

Bond Count [?]

All:	19
Single:	16
Double:	3
Rotors:	10
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	306.227
H-Bond Donors:	1
H-Bond Acceptors:	3
XLogP:	3.68
LogP (Chemaxon):	2.84

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value