1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine

C14H22ClNS — CID 113246417

IUPAC1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
SMILESCCSCCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNS/c1-3-14(16-10-5-11-17-4-2)12-6-8-13(15)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeySZFMMSUYYGBQCX-UHFFFAOYSA-N
MW271.86 g/mol
LogP4.52
Rot. Bonds8

About 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine

1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine (PubChem CID 113246417) has the molecular formula C14H22ClNS and a molecular weight of 271.86 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
PubChem CID113246417
Molecular FormulaC14H22ClNS
Molecular Weight271.86 g/mol
Exact Mass271.12
IUPAC Name1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
SMILESCCSCCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H22ClNS/c1-3-14(16-10-5-11-17-4-2)12-6-8-13(15)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3
InChIKeySZFMMSUYYGBQCX-UHFFFAOYSA-N
XLogP4.52
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 ≤ 54.52
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-(3-ethylsulfanylpropyl)-1-(4-methoxyphenyl)propan-1-amine
CID 115899650
5-[1-(4-chlorophenyl)propylamino]pentan-2-ol
CID 107270366
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 113348660
N-[1-(4-chlorophenyl)-2-ethylsulfanylethyl]propan-1-amine
CID 65127726
5-[1-(4-chlorophenyl)propylamino]-2-methylpentan-1-ol
CID 103905460
N-[1-(4-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 106040410
N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
CID 43673971
1-(4-chlorophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115577081
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
N-[1-(3,4-difluorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 113350434
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine (CID 113246417) is 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine is CCSCCCNC(CC)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine?
The InChIKey is SZFMMSUYYGBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNS/c1-3-14(16-10-5-11-17-4-2)12-6-8-13(15)9-7-12/h6-9,14,16H,3-5,10-11H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine?
1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine has a molecular weight of 271.86 g/mol, XLogP of 4.52, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine is sourced from PubChem (CID 113246417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).