(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine

C16H20ClN3 — CID 96563278

IUPAC(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(C)[C@H](CNCc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-20(2)16(14-5-7-15(17)8-6-14)12-19-11-13-4-3-9-18-10-13/h3-10,16,19H,11-12H2,1-2H3/t16-/m1/s1
InChIKeySKBGWGOBMCVELY-MRXNPFEDSA-N
MW289.81 g/mol
LogP3.13
Rot. Bonds6

About (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine

(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine (PubChem CID 96563278) has the molecular formula C16H20ClN3 and a molecular weight of 289.81 g/mol. Its IUPAC name is (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
PubChem CID96563278
Molecular FormulaC16H20ClN3
Molecular Weight289.81 g/mol
Exact Mass289.13
IUPAC Name(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine
SMILESCN(C)[C@H](CNCc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H20ClN3/c1-20(2)16(14-5-7-15(17)8-6-14)12-19-11-13-4-3-9-18-10-13/h3-10,16,19H,11-12H2,1-2H3/t16-/m1/s1
InChIKeySKBGWGOBMCVELY-MRXNPFEDSA-N
XLogP3.13
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.81
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-chlorophenyl)-N-(pyridin-3-ylmethyl)butan-1-amine
CID 43204940
N-[(3,5-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine
CID 54803200
1-(pyridin-3-ylmethylamino)butan-2-ol
CID 18726795
2-methyl-3-(pyridin-3-ylmethylamino)propanenitrile
CID 43242702
(2R)-3-(pyridin-3-ylmethylamino)propane-1,2-diol
CID 94252864
1-[(1R)-1-(4-chlorophenyl)propyl]-3-(pyridin-3-ylmethyl)urea
CID 30259728
N-[(2,6-dichlorophenyl)methyl]-1-pyridin-3-ylmethanamine chloride
CID 21233303
N-[2-(dimethylamino)-2-(4-ethylphenyl)ethyl]-4-pyridin-3-ylbutanamide
CID 110623832
1-(4-chlorophenyl)-N,N-diethyl-N'-[(4-methylphenyl)methyl]ethane-1,2-diamine
CID 110826249
(1R)-1-(4-methylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 28670989
3-methyl-2-(4-propan-2-ylphenyl)-N-(pyridin-3-ylmethyl)butanamide
CID 110316795
methyl (2S)-2-methyl-3-(pyridin-3-ylmethylamino)propanoate
CID 93035167

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The IUPAC name of (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine (CID 96563278) is (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine is CN(C)[C@H](CNCc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine?
The InChIKey is SKBGWGOBMCVELY-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H20ClN3/c1-20(2)16(14-5-7-15(17)8-6-14)12-19-11-13-4-3-9-18-10-13/h3-10,16,19H,11-12H2,1-2H3/t16-/m1/s1.
What are the key properties of (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine?
(1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine has a molecular weight of 289.81 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-chlorophenyl)-N,N-dimethyl-N'-(pyridin-3-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 96563278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).