(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine

C16H18ClNO — CID 28649457

IUPAC(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H18ClNO/c1-12(14-6-4-7-15(17)10-14)18-11-13-5-3-8-16(9-13)19-2/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1
InChIKeyDJKSLYYPSQOUGO-LBPRGKRZSA-N
MW275.78 g/mol
LogP4.20
Rot. Bonds5

About (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine

(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (PubChem CID 28649457) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
PubChem CID28649457
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
SMILESCOc1cccc(CN[C@@H](C)c2cccc(Cl)c2)c1
InChIInChI=1S/C16H18ClNO/c1-12(14-6-4-7-15(17)10-14)18-11-13-5-3-8-16(9-13)19-2/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1
InChIKeyDJKSLYYPSQOUGO-LBPRGKRZSA-N
XLogP4.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 28649459
1-(3-chlorophenyl)-N-[(3,5-dimethoxyphenyl)methyl]ethanamine
CID 43078961
N-[(3-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)ethanamine
CID 43221152
2-[3-[[[(1S)-1-(3-chlorophenyl)ethyl]amino]methyl]phenoxy]acetonitrile
CID 81362047
(1R)-N-[(3,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376275
1-(3-chlorophenyl)-N-[(3-fluorophenyl)methyl]ethanamine
CID 43181407
(1S)-N-[(3-chloro-4-methoxyphenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81354628
(1R)-N-[(3,4-difluorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376127
1-(3-chlorophenyl)-N-[(4-chlorophenyl)methyl]ethanamine
CID 43080024
(1S)-N-[(2,4-dichlorophenyl)methyl]-1-(3-methoxyphenyl)ethanamine
CID 81376151
(1R)-N-[(3-chlorophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81363703
1-chloro-N-[(3-methoxyphenyl)methyl]propan-2-amine
CID 65025454

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The IUPAC name of (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine (CID 28649457) is (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine.
What is the SMILES notation for (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The canonical SMILES for (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine is COc1cccc(CN[C@@H](C)c2cccc(Cl)c2)c1.
What is the InChIKey of (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
The InChIKey is DJKSLYYPSQOUGO-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-12(14-6-4-7-15(17)10-14)18-11-13-5-3-8-16(9-13)19-2/h3-10,12,18H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine?
(1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine has a molecular weight of 275.78 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(3-chlorophenyl)-N-[(3-methoxyphenyl)methyl]ethanamine is sourced from PubChem (CID 28649457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).