(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine

C15H17ClN2O — CID 81405869

IUPAC(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccncc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-11(13-5-7-17-8-6-13)18-10-12-3-4-15(19-2)14(16)9-12/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyIBMCKIILGMODES-NSHDSACASA-N
MW276.77 g/mol
LogP3.59
Rot. Bonds5

About (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine

(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine (PubChem CID 81405869) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine.

Molecular Properties

Compound Name(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
PubChem CID81405869
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine
SMILESCOc1ccc(CN[C@@H](C)c2ccncc2)cc1Cl
InChIInChI=1S/C15H17ClN2O/c1-11(13-5-7-17-8-6-13)18-10-12-3-4-15(19-2)14(16)9-12/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyIBMCKIILGMODES-NSHDSACASA-N
XLogP3.59
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3,4-dichlorophenyl)ethanamine
CID 65022720
(1R)-N-[(3-chloro-4-fluorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81405552
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
2,6-dimethoxy-4-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]phenol
CID 28644929
N-[(3-chloro-4-methoxyphenyl)methyl]-1-(2-methoxyphenyl)ethanamine
CID 65022718
N-[(3,5-dimethoxyphenyl)methyl]-1-pyridin-4-ylethanamine
CID 43181021
(1R)-N-[(3,5-dichlorophenyl)methyl]-1-pyridin-4-ylethanamine
CID 81406292
N-[(3-chloro-4-methoxyphenyl)methyl]-4-methylpentan-2-amine
CID 65022730
(1R)-N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-1-pyridin-4-ylethanamine
CID 95586358
2-[(3-chloro-4-methoxyphenyl)methylamino]-3-methylbutan-1-ol
CID 79254471
5-[[[(1R)-1-(4-chlorophenyl)ethyl]amino]methyl]-2-methoxyphenol
CID 28645174
N-[(3-chloro-4-methoxyphenyl)methyl]-1-naphthalen-1-ylethanamine;hydrochloride
CID 18357734

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The IUPAC name of (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine (CID 81405869) is (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine.
What is the SMILES notation for (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The canonical SMILES for (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine is COc1ccc(CN[C@@H](C)c2ccncc2)cc1Cl.
What is the InChIKey of (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
The InChIKey is IBMCKIILGMODES-NSHDSACASA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-11(13-5-7-17-8-6-13)18-10-12-3-4-15(19-2)14(16)9-12/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine?
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine has a molecular weight of 276.77 g/mol, XLogP of 3.59, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-pyridin-4-ylethanamine is sourced from PubChem (CID 81405869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).