N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine

C14H22ClNS — CID 63516114

IUPACN-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCSc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-12(2)6-5-9-16-10-11-17-14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyMOCIWMWGROZQAH-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.46
Rot. Bonds8

About N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine

N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine (PubChem CID 63516114) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
PubChem CID63516114
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC NameN-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCCSc1ccccc1Cl
InChIInChI=1S/C14H22ClNS/c1-12(2)6-5-9-16-10-11-17-14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3
InChIKeyMOCIWMWGROZQAH-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.86
LogP ≤ 54.46
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-(2-chlorophenyl)sulfanylethyl]butan-1-amine
CID 62583171
5-(2-chlorophenyl)sulfanyl-N-methylpentan-2-amine
CID 64622059
2-(2-chlorophenyl)sulfanyl-N-(cyclopropylmethyl)ethanamine
CID 62582805
[1-(2-chlorophenyl)sulfanyl-6-methylheptan-2-yl]hydrazine
CID 105237772
N-[2-(2-chlorophenyl)sulfanylethyl]pentan-3-amine
CID 62582624
N-[2-(2-chlorophenyl)sulfonylethyl]-4-methylpentan-1-amine
CID 106512674
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-4-methylpentan-1-amine
CID 62583736
2-(2-chlorophenyl)sulfanyl-N-(thiophen-2-ylmethyl)ethanamine
CID 62583170
4-(2-chlorophenyl)sulfanyl-2-(methylamino)butanenitrile
CID 63054761
1-(2-chlorophenyl)-2-(5-methylhexylamino)ethanol
CID 113287471
4-methyl-N-[2-(1,3-thiazol-2-ylsulfanyl)ethyl]pentan-1-amine
CID 62579563
N-[3-(2-chlorophenyl)sulfanylpropyl]cyclopropanamine
CID 61385919

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine?
The IUPAC name of N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine (CID 63516114) is N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine is CC(C)CCCNCCSc1ccccc1Cl.
What is the InChIKey of N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine?
The InChIKey is MOCIWMWGROZQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-12(2)6-5-9-16-10-11-17-14-8-4-3-7-13(14)15/h3-4,7-8,12,16H,5-6,9-11H2,1-2H3.
What are the key properties of N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine?
N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine has a molecular weight of 271.86 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-chlorophenyl)sulfanylethyl]-4-methylpentan-1-amine is sourced from PubChem (CID 63516114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).