N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine

C18H22ClNS — CID 146162885

IUPACN-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine
SMILESCCCCNC(CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H22ClNS/c1-2-3-13-20-18(15-7-5-4-6-8-15)14-21-17-11-9-16(19)10-12-17/h4-12,18,20H,2-3,13-14H2,1H3
InChIKeyXOBNWWIWTYBTRI-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.56
Rot. Bonds8

About N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine

N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine (PubChem CID 146162885) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine
PubChem CID146162885
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine
SMILESCCCCNC(CSc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C18H22ClNS/c1-2-3-13-20-18(15-7-5-4-6-8-15)14-21-17-11-9-16(19)10-12-17/h4-12,18,20H,2-3,13-14H2,1H3
InChIKeyXOBNWWIWTYBTRI-UHFFFAOYSA-N
XLogP5.56
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.56
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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Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine (CID 146162885) is N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine is CCCCNC(CSc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine?
The InChIKey is XOBNWWIWTYBTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-2-3-13-20-18(15-7-5-4-6-8-15)14-21-17-11-9-16(19)10-12-17/h4-12,18,20H,2-3,13-14H2,1H3.
What are the key properties of N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine?
N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.56, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)sulfanyl-1-phenylethyl]butan-1-amine is sourced from PubChem (CID 146162885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).