3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine

C14H22ClNS — CID 79223208

IUPAC3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCCSc1ccccc1
InChIInChI=1S/C14H22ClNS/c1-3-14(4-2,12-15)16-10-11-17-13-8-6-5-7-9-13/h5-9,16H,3-4,10-12H2,1-2H3
InChIKeyIYHAWHZPYJYEKD-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.17
Rot. Bonds8

About 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine

3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine (PubChem CID 79223208) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine.

Molecular Properties

Compound Name3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine
PubChem CID79223208
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine
SMILESCCC(CC)(CCl)NCCSc1ccccc1
InChIInChI=1S/C14H22ClNS/c1-3-14(4-2,12-15)16-10-11-17-13-8-6-5-7-9-13/h5-9,16H,3-4,10-12H2,1-2H3
InChIKeyIYHAWHZPYJYEKD-UHFFFAOYSA-N
XLogP4.17
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 ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine?
The IUPAC name of 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine (CID 79223208) is 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine.
What is the SMILES notation for 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine?
The canonical SMILES for 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine is CCC(CC)(CCl)NCCSc1ccccc1.
What is the InChIKey of 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine?
The InChIKey is IYHAWHZPYJYEKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-3-14(4-2,12-15)16-10-11-17-13-8-6-5-7-9-13/h5-9,16H,3-4,10-12H2,1-2H3.
What are the key properties of 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine?
3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine has a molecular weight of 271.86 g/mol, XLogP of 4.17, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-N-(2-phenylsulfanylethyl)pentan-3-amine is sourced from PubChem (CID 79223208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).