(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine

C16H20N2 — CID 81406440

IUPAC(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCc1cccc(CN[C@@H](C)c2ccncc2)c1C
InChIInChI=1S/C16H20N2/c1-12-5-4-6-16(13(12)2)11-18-14(3)15-7-9-17-10-8-15/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1
InChIKeyIKAKRJJBYSLQDU-AWEZNQCLSA-N
MW240.35 g/mol
LogP3.55
Rot. Bonds4

About (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81406440) has the molecular formula C16H20N2 and a molecular weight of 240.35 g/mol. Its IUPAC name is (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81406440
Molecular FormulaC16H20N2
Molecular Weight240.35 g/mol
Exact Mass240.16
IUPAC Name(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCc1cccc(CN[C@@H](C)c2ccncc2)c1C
InChIInChI=1S/C16H20N2/c1-12-5-4-6-16(13(12)2)11-18-14(3)15-7-9-17-10-8-15/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1
InChIKeyIKAKRJJBYSLQDU-AWEZNQCLSA-N
XLogP3.55
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N-[(2,3-dimethylphenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 81371074
N-[(2-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 43178816
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365032
(1R)-N-[(2,4-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine
CID 28643694
(1S)-N-[(3-methyl-2-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 103954568
(1R)-1-pyridin-4-yl-N-(quinolin-8-ylmethyl)ethanamine
CID 28644871
N-[(2,3-dimethylphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 60960692
2-[[[(1S)-1-pyridin-4-ylethyl]amino]methyl]benzonitrile
CID 107935975
(1S)-N-[(2-methoxy-3-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 81409770
2-methyl-6-[(1-pyridin-3-ylethylamino)methyl]phenol
CID 112553988
2-methyl-6-[[1-(4-propan-2-ylphenyl)ethylamino]methyl]phenol
CID 115904447
N-[(6-methyl-2-pyridinyl)methyl]-1-pyridin-4-ylethanamine
CID 62321260

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine (CID 81406440) is (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine is Cc1cccc(CN[C@@H](C)c2ccncc2)c1C.
What is the InChIKey of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is IKAKRJJBYSLQDU-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H20N2/c1-12-5-4-6-16(13(12)2)11-18-14(3)15-7-9-17-10-8-15/h4-10,14,18H,11H2,1-3H3/t14-/m0/s1.
What are the key properties of (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 240.35 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(2,3-dimethylphenyl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81406440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).