(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine

C17H22N2O2 — CID 103172621

IUPAC(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCOc1ccnc(CN[C@@H](C)c2cccc(C)c2)c1OC
InChIInChI=1S/C17H22N2O2/c1-12-6-5-7-14(10-12)13(2)19-11-15-17(21-4)16(20-3)8-9-18-15/h5-10,13,19H,11H2,1-4H3/t13-/m0/s1
InChIKeyVMRJHDFGHIPVAH-ZDUSSCGKSA-N
MW286.38 g/mol
LogP3.26
Rot. Bonds6

About (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine

(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine (PubChem CID 103172621) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine
PubChem CID103172621
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Name(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine
SMILESCOc1ccnc(CN[C@@H](C)c2cccc(C)c2)c1OC
InChIInChI=1S/C17H22N2O2/c1-12-6-5-7-14(10-12)13(2)19-11-15-17(21-4)16(20-3)8-9-18-15/h5-10,13,19H,11H2,1-4H3/t13-/m0/s1
InChIKeyVMRJHDFGHIPVAH-ZDUSSCGKSA-N
XLogP3.26
TPSA43.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172619
1-(4-bromophenyl)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172357
(1R)-N-[(2-methoxy-5-methylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363923
(1R)-1-(3-methylphenyl)-N-(quinolin-4-ylmethyl)ethanamine
CID 81369406
(1S)-N-[(4,6-dimethoxypyrimidin-5-yl)methyl]-1-(3-methylphenyl)ethanamine
CID 81369608
(1S)-1-(3-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 95396037
2-methoxy-4-[[[(1R)-1-(3-methylphenyl)ethyl]amino]methyl]phenol
CID 81364019
1-(3,4-dimethoxy-2-pyridinyl)-N-methoxymethanamine
CID 103172527
(1S)-1-cyclohexyl-N-[(3,4-dimethoxy-2-pyridinyl)methyl]ethanamine
CID 103172633
1-(3-bromo-4-methoxyphenyl)-N-[(3-methyl-2-pyridinyl)methyl]ethanamine
CID 63305921
N-[(3,4-dimethoxy-2-pyridinyl)methyl]aniline
CID 103172115
N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(4-methylphenyl)methanamine
CID 103172192

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine?
The IUPAC name of (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine (CID 103172621) is (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine.
What is the SMILES notation for (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine?
The canonical SMILES for (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine is COc1ccnc(CN[C@@H](C)c2cccc(C)c2)c1OC.
What is the InChIKey of (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine?
The InChIKey is VMRJHDFGHIPVAH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-12-6-5-7-14(10-12)13(2)19-11-15-17(21-4)16(20-3)8-9-18-15/h5-10,13,19H,11H2,1-4H3/t13-/m0/s1.
What are the key properties of (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine?
(1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine has a molecular weight of 286.38 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3,4-dimethoxy-2-pyridinyl)methyl]-1-(3-methylphenyl)ethanamine is sourced from PubChem (CID 103172621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).