2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine

C18H22ClNS — CID 64633706

IUPAC2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
SMILESCNC(c1ccccc1)C(Sc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C18H22ClNS/c1-13(2)18(21-16-11-7-10-15(19)12-16)17(20-3)14-8-5-4-6-9-14/h4-13,17-18,20H,1-3H3
InChIKeyIYMINUHYXLIFAC-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.42
Rot. Bonds6

About 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine

2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine (PubChem CID 64633706) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine.

Molecular Properties

Compound Name2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
PubChem CID64633706
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC Name2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine
SMILESCNC(c1ccccc1)C(Sc1cccc(Cl)c1)C(C)C
InChIInChI=1S/C18H22ClNS/c1-13(2)18(21-16-11-7-10-15(19)12-16)17(20-3)14-8-5-4-6-9-14/h4-13,17-18,20H,1-3H3
InChIKeyIYMINUHYXLIFAC-UHFFFAOYSA-N
XLogP5.42
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-(3-chlorophenyl)sulfanyl-N-ethyl-1-phenylbutan-1-amine
CID 64632520
1-chloro-3-propan-2-ylsulfanylbenzene
CID 12763281
(2R)-1,2-bis(3-chlorophenyl)-N,N'-dimethylethane-1,2-diamine
CID 166838557
N,3-dimethyl-2-(3-methylbutan-2-ylsulfanyl)-1-phenylbutan-1-amine
CID 107763433
N,3-dimethyl-1-phenyl-2-thiophen-2-ylsulfanylbutan-1-amine
CID 64612750
1-(3-chlorophenyl)sulfanyl-N,3-dimethylbutan-2-amine
CID 66147051
1-(3-chlorophenyl)-1-(3-chlorophenyl)sulfanylpropan-2-amine
CID 62647172
N,3-dimethyl-1-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)butan-1-amine
CID 64619465
N,3-dimethyl-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]-1-phenylbutan-1-amine
CID 106927798
1-(3-chlorophenyl)-2-methoxy-N-methyl-2-phenylethanamine
CID 116772654
1-(3-chlorophenyl)-2-methoxy-N-methylpropan-1-amine
CID 79617287
N-methyl-1-phenyl-2-(4-propan-2-ylphenyl)sulfanylpropan-1-amine
CID 64619331

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine?
The IUPAC name of 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine (CID 64633706) is 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine.
What is the SMILES notation for 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine?
The canonical SMILES for 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine is CNC(c1ccccc1)C(Sc1cccc(Cl)c1)C(C)C.
What is the InChIKey of 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine?
The InChIKey is IYMINUHYXLIFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-13(2)18(21-16-11-7-10-15(19)12-16)17(20-3)14-8-5-4-6-9-14/h4-13,17-18,20H,1-3H3.
What are the key properties of 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine?
2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.42, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenyl)sulfanyl-N,3-dimethyl-1-phenylbutan-1-amine is sourced from PubChem (CID 64633706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).