ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 5172178

Chemical ID:

5172178

Name [?]:

[2-chloro-4-(2-diethylaminoethylamino)phenyl]methanol

SMILES [?]:

CCN(CC)CCNc1ccc(c(c1)Cl)CO

InChi [?]:

InChI=1/C13H21ClN2O/c1-3-16(4-2)8-7-15-12-6-5-11(10-17)13(14)9-12/h5-6,9,15,17H,3-4,7-8,10H2,1-2H3

InChi Info:

AuxInfo=1/0/N:1,5,2,4,11,10,7,6,14,16,12,9,13,15,8,3,17/E:(1,2)(3,4)/rA:17nCCNCCCCNCCCCCCClCO/rB:s1;s2;s3;s4;s3;s6;s7;s8;s9;d10;s11;d12;d9s13;s13;s12;s16;/rC:;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₃H₂₁ClN₂O
All Atoms:	17
Heavy Atoms:	17
Chiral Atoms:	0

ZAP Information [?]

Total:	9.73565
Area:	478.024
Solvation:	-2.21495
Coulombic:	-34.8722

Bond Count [?]

All:	17
Single:	14
Double:	3
Rotors:	7
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	256.771
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	2.18
LogP (Chemaxon):	2.27

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