2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine

C15H24ClNS — CID 113474189

IUPAC2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCC(CCSC)Cc1ccccc1Cl
InChIInChI=1S/C15H24ClNS/c1-3-9-17-12-13(8-10-18-2)11-14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
InChIKeyCQXCSXLFMAFAEF-UHFFFAOYSA-N
MW285.88 g/mol
LogP4.25
Rot. Bonds9

About 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine

2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine (PubChem CID 113474189) has the molecular formula C15H24ClNS and a molecular weight of 285.88 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine
PubChem CID113474189
Molecular FormulaC15H24ClNS
Molecular Weight285.88 g/mol
Exact Mass285.13
IUPAC Name2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine
SMILESCCCNCC(CCSC)Cc1ccccc1Cl
InChIInChI=1S/C15H24ClNS/c1-3-9-17-12-13(8-10-18-2)11-14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3
InChIKeyCQXCSXLFMAFAEF-UHFFFAOYSA-N
XLogP4.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.88
LogP ≤ 54.25
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

2-[(2-chlorophenyl)methyl]-N-propylnonan-1-amine
CID 63520885
2-[(2-chlorophenyl)methyl]-N-propyl-4-thiophen-2-ylbutan-1-amine
CID 63775947
2-[(3-chloro-2-fluorophenyl)methyl]-N-propylpentan-1-amine
CID 102858667
2-[(2-chlorophenyl)methyl]-3-(2-methyl-1,3-thiazol-5-yl)-N-propylpropan-1-amine
CID 63020323
3-(2-chlorophenyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 82934267
2-[(2,3-dichlorophenyl)methyl]-N-(2-methoxyethyl)pentan-1-amine
CID 107309735
2-[(2-chlorophenyl)methyl]-N-methylundecan-1-amine
CID 63521234
2-[(2-chlorophenyl)methyl]-N-propan-2-ylhexan-1-amine
CID 55196988
2-[(2-chlorophenyl)methyl]-6-methyl-N-(2-methylpropyl)heptan-1-amine
CID 83148905
3-(2-chlorophenyl)-2-(4-fluorophenyl)-N-propylpropan-1-amine
CID 79432134
N-tert-butyl-2-[(2-chlorophenyl)methyl]hexan-1-amine
CID 63523387
N-[2-[(2-chlorophenyl)methyl]pentyl]cyclopropanamine
CID 62528331

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine?
The IUPAC name of 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine (CID 113474189) is 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine?
The canonical SMILES for 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine is CCCNCC(CCSC)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine?
The InChIKey is CQXCSXLFMAFAEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24ClNS/c1-3-9-17-12-13(8-10-18-2)11-14-6-4-5-7-15(14)16/h4-7,13,17H,3,8-12H2,1-2H3.
What are the key properties of 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine?
2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine has a molecular weight of 285.88 g/mol, XLogP of 4.25, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl]-4-methylsulfanyl-N-propylbutan-1-amine is sourced from PubChem (CID 113474189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).