N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine

C16H18ClNOS — CID 65021993

IUPACN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeySTXFQIBWTHAUNT-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.23
Rot. Bonds7

About N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine

N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine (PubChem CID 65021993) has the molecular formula C16H18ClNOS and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine.

Molecular Properties

Compound NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
PubChem CID65021993
Molecular FormulaC16H18ClNOS
Molecular Weight307.85 g/mol
Exact Mass307.08
IUPAC NameN-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine
SMILESCOc1ccc(CNCCSc2ccccc2)cc1Cl
InChIInChI=1S/C16H18ClNOS/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3
InChIKeySTXFQIBWTHAUNT-UHFFFAOYSA-N
XLogP4.23
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3,4-dimethoxyphenyl)methyl]-2-phenylsulfanylethanamine
CID 15326859
2-methoxy-5-[(2-phenylsulfanylethylamino)methyl]benzonitrile
CID 65340709
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenoxyethanamine
CID 65021766
N-[(4-methoxy-3-nitrophenyl)methyl]-2-phenylsulfanylethanamine
CID 119126541
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenoxypropan-1-amine
CID 65021861
N-[(3-chloro-4-methoxyphenyl)methyl]-3-phenylbutan-1-amine
CID 65021628
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
(1S)-2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol
CID 29223950
2-[(3-chloro-4-methoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 132847052
[(3-chloro-4-methoxyphenyl)methylamino]methanethiol
CID 115227883
[(3-chloro-4-methoxyphenyl)methylamino]methanol
CID 115228943
2-[2-[(3-chloro-4-methoxyphenyl)methylamino]ethoxy]acetamide
CID 106236132

Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The IUPAC name of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine (CID 65021993) is N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine.
What is the SMILES notation for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The canonical SMILES for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine is COc1ccc(CNCCSc2ccccc2)cc1Cl.
What is the InChIKey of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine?
The InChIKey is STXFQIBWTHAUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNOS/c1-19-16-8-7-13(11-15(16)17)12-18-9-10-20-14-5-3-2-4-6-14/h2-8,11,18H,9-10,12H2,1H3.
What are the key properties of N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine?
N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine has a molecular weight of 307.85 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-methoxyphenyl)methyl]-2-phenylsulfanylethanamine is sourced from PubChem (CID 65021993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).