ChemicalDetail: Details for an Individual Chemical

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Chemical ID: 4555900

Chemical ID:

4555900

Name [?]:

N-[(5-methoxy-1H-indol-3-yl)methyl]-N-methyl-methanamine

SMILES [?]:

CN(C)Cc1c[nH]c2c1cc(cc2)OC

InChi [?]:

InChI=1/C12H16N2O/c1-14(2)8-9-7-13-12-5-4-10(15-3)6-11(9)12/h4-7,13H,8H2,1-3H3

InChi Info:

AuxInfo=1/0/N:1,3,15,12,13,10,6,4,5,11,9,8,7,2,14/E:(1,2)/rA:15nCNCCCCNCCCCCCOC/rB:s1;s2;s2;s4;d5;s6;s7;s5s8;d9;s10;d11;d8s12;s11;s14;/rC:;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₁₂H₁₆N₂O
All Atoms:	15
Heavy Atoms:	15
Chiral Atoms:	0

ZAP Information [?]

Total:	6.65946
Area:	381.496
Solvation:	-2.87793
Coulombic:	-22.8497

Bond Count [?]

All:	16
Single:	12
Double:	4
Rotors:	3
Chiral:	0
Rigid Segments:	3

Chemical Properties

Molecular Weight:	204.268
H-Bond Donors:	0
H-Bond Acceptors:	2
XLogP:	1.76
LogP (Chemaxon):	2.08

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