1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine

C13H20ClNS — CID 43673971

IUPAC1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
SMILESCCC(NCCCSC)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-13(15-8-5-9-16-2)11-6-4-7-12(14)10-11/h4,6-7,10,13,15H,3,5,8-9H2,1-2H3
InChIKeyBJIFAJGAGPULRC-UHFFFAOYSA-N
MW257.83 g/mol
LogP4.13
Rot. Bonds7

About 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine

1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine (PubChem CID 43673971) has the molecular formula C13H20ClNS and a molecular weight of 257.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
PubChem CID43673971
Molecular FormulaC13H20ClNS
Molecular Weight257.83 g/mol
Exact Mass257.10
IUPAC Name1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine
SMILESCCC(NCCCSC)c1cccc(Cl)c1
InChIInChI=1S/C13H20ClNS/c1-3-13(15-8-5-9-16-2)11-6-4-7-12(14)10-11/h4,6-7,10,13,15H,3,5,8-9H2,1-2H3
InChIKeyBJIFAJGAGPULRC-UHFFFAOYSA-N
XLogP4.13
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.83
LogP ≤ 54.13
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-[(1R)-1-(3-chlorophenyl)propyl]hex-5-yn-1-amine
CID 99780755
1-(3-chlorophenyl)-N-(3-ethoxypropyl)propan-1-amine
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N-[1-(3-chlorophenyl)propyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103716760
1-[1-(3-chlorophenyl)propylamino]pentan-3-ol
CID 113262773
1-(3-chlorophenyl)-N-(3-pyrazol-1-ylpropyl)propan-1-amine
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N-[1-(3-chlorophenyl)propyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 43098153
2-[1-(3-chlorophenyl)propylamino]ethanesulfonamide
CID 43551886
1-(3-chlorophenyl)-N-[3-(furan-2-ylmethoxy)propyl]propan-1-amine
CID 43100874
N-[1-(3-chlorophenyl)propyl]but-2-yn-1-amine
CID 115896884
1-(3-chlorophenyl)-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]propan-1-amine
CID 79352671
N-[1-(3-chlorophenyl)ethyl]-3-ethylsulfanylpropan-1-amine
CID 115899474
1-(3-chlorophenyl)-N-[3-(4-methylpiperidin-1-yl)propyl]propan-1-amine
CID 43094241

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine?
The IUPAC name of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine (CID 43673971) is 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine.
What is the SMILES notation for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine?
The canonical SMILES for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine is CCC(NCCCSC)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine?
The InChIKey is BJIFAJGAGPULRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNS/c1-3-13(15-8-5-9-16-2)11-6-4-7-12(14)10-11/h4,6-7,10,13,15H,3,5,8-9H2,1-2H3.
What are the key properties of 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine?
1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine has a molecular weight of 257.83 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-N-(3-methylsulfanylpropyl)propan-1-amine is sourced from PubChem (CID 43673971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).