1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine

C14H18ClNS — CID 113348660

IUPAC1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
SMILESC#CCSCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNS/c1-3-10-17-11-9-16-14(4-2)12-5-7-13(15)8-6-12/h1,5-8,14,16H,4,9-11H2,2H3
InChIKeyIDVHJNYUXXQZGE-UHFFFAOYSA-N
MW267.82 g/mol
LogP3.75
Rot. Bonds7

About 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine

1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine (PubChem CID 113348660) has the molecular formula C14H18ClNS and a molecular weight of 267.82 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
PubChem CID113348660
Molecular FormulaC14H18ClNS
Molecular Weight267.82 g/mol
Exact Mass267.08
IUPAC Name1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
SMILESC#CCSCCNC(CC)c1ccc(Cl)cc1
InChIInChI=1S/C14H18ClNS/c1-3-10-17-11-9-16-14(4-2)12-5-7-13(15)8-6-12/h1,5-8,14,16H,4,9-11H2,2H3
InChIKeyIDVHJNYUXXQZGE-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.82
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-ethylphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 114187320
1-(4-chlorophenyl)-N-(3-ethylsulfanylpropyl)propan-1-amine
CID 113246417
3-methyl-1-phenyl-N-(2-prop-2-ynylsulfanylethyl)butan-1-amine
CID 106426463
1-(2-methoxyphenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine
CID 103902552
1-phenyl-N-(2-prop-2-ynylsulfanylethyl)hexan-1-amine
CID 106426626
N-[1-(4-chlorophenyl)propyl]pent-3-yn-1-amine
CID 104758049
5-[1-(4-chlorophenyl)propylamino]-2-methylpentan-1-ol
CID 103905460
N-(2-prop-2-ynylsulfanylethyl)pentan-3-amine
CID 103902575
N-[1-(4-chlorophenyl)propyl]-3,3,3-trifluoropropan-1-amine
CID 55175519
N-[1-(4-chlorophenyl)-2-ethylsulfanylethyl]propan-1-amine
CID 65127726
1-(4-propylphenyl)-N-(2-prop-2-ynylsulfanylethyl)ethanamine
CID 106426162
1-(4-chlorophenyl)-N-(2-propan-2-yloxyethyl)propan-1-amine
CID 115577081

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The IUPAC name of 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine (CID 113348660) is 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The canonical SMILES for 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine is C#CCSCCNC(CC)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
The InChIKey is IDVHJNYUXXQZGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNS/c1-3-10-17-11-9-16-14(4-2)12-5-7-13(15)8-6-12/h1,5-8,14,16H,4,9-11H2,2H3.
What are the key properties of 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine?
1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine has a molecular weight of 267.82 g/mol, XLogP of 3.75, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-(2-prop-2-ynylsulfanylethyl)propan-1-amine is sourced from PubChem (CID 113348660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).