N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine

C16H18ClNS — CID 103289927

IUPACN-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
SMILESClc1ccccc1CSCCNCc1ccccc1
InChIInChI=1S/C16H18ClNS/c17-16-9-5-4-8-15(16)13-19-11-10-18-12-14-6-2-1-3-7-14/h1-9,18H,10-13H2
InChIKeyXPVYQGNYGVXJLZ-UHFFFAOYSA-N
MW291.85 g/mol
LogP4.36
Rot. Bonds7

About N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine

N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine (PubChem CID 103289927) has the molecular formula C16H18ClNS and a molecular weight of 291.85 g/mol. Its IUPAC name is N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
PubChem CID103289927
Molecular FormulaC16H18ClNS
Molecular Weight291.85 g/mol
Exact Mass291.08
IUPAC NameN-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
SMILESClc1ccccc1CSCCNCc1ccccc1
InChIInChI=1S/C16H18ClNS/c17-16-9-5-4-8-15(16)13-19-11-10-18-12-14-6-2-1-3-7-14/h1-9,18H,10-13H2
InChIKeyXPVYQGNYGVXJLZ-UHFFFAOYSA-N
XLogP4.36
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.85
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-chlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642950
N-[(4-bromothiophen-2-yl)methyl]-2-[(2-chlorophenyl)methylsulfanyl]ethanamine
CID 103289929
N-[(2-chlorophenyl)methyl]-2-prop-2-enylsulfanylethanamine;hydrochloride
CID 115615220
N'-[(2-chlorophenyl)methyl]-N-(2-phenylethyl)ethane-1,2-diamine
CID 54806960
N-benzyl-2-(3-methylsulfanylpropylsulfanyl)ethanamine
CID 130748244
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-[4-(phenylsulfanylmethyl)phenyl]thiourea
CID 100587130
1-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-propylurea
CID 100748298
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]benzamide
CID 2742022
N-[(2,3-dichlorophenyl)methyl]-2-prop-2-ynylsulfanylethanamine
CID 115642880
1-[2-(benzylamino)ethylsulfanyl]-2-methylpropan-2-ol
CID 115630878
2-tert-butylsulfanyl-N-[(2-chlorophenyl)methyl]ethanamine;hydrochloride
CID 115614504
N'-[(2-chlorophenyl)methyl]-N-[2-[2-[7-[(2-chlorophenyl)methylamino]heptylamino]ethyldisulfanyl]ethyl]heptane-1,7-diamine;hydrochloride
CID 90679903

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The IUPAC name of N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine (CID 103289927) is N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine.
What is the SMILES notation for N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The canonical SMILES for N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine is Clc1ccccc1CSCCNCc1ccccc1.
What is the InChIKey of N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
The InChIKey is XPVYQGNYGVXJLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNS/c17-16-9-5-4-8-15(16)13-19-11-10-18-12-14-6-2-1-3-7-14/h1-9,18H,10-13H2.
What are the key properties of N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine?
N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine has a molecular weight of 291.85 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[(2-chlorophenyl)methylsulfanyl]ethanamine is sourced from PubChem (CID 103289927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).