N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine

C18H31NS — CID 64665512

IUPACN-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCCCCCSc1cccc(C(C)NCCC)c1
InChIInChI=1S/C18H31NS/c1-4-6-7-8-9-14-20-18-12-10-11-17(15-18)16(3)19-13-5-2/h10-12,15-16,19H,4-9,13-14H2,1-3H3
InChIKeyRCERAFUSEZDWRG-UHFFFAOYSA-N
MW293.52 g/mol
LogP5.81
Rot. Bonds11

About N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine

N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine (PubChem CID 64665512) has the molecular formula C18H31NS and a molecular weight of 293.52 g/mol. Its IUPAC name is N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
PubChem CID64665512
Molecular FormulaC18H31NS
Molecular Weight293.52 g/mol
Exact Mass293.22
IUPAC NameN-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine
SMILESCCCCCCCSc1cccc(C(C)NCCC)c1
InChIInChI=1S/C18H31NS/c1-4-6-7-8-9-14-20-18-12-10-11-17(15-18)16(3)19-13-5-2/h10-12,15-16,19H,4-9,13-14H2,1-3H3
InChIKeyRCERAFUSEZDWRG-UHFFFAOYSA-N
XLogP5.81
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.52
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-1-(3-nonylsulfanylphenyl)ethanamine
CID 64664208
N-[1-[3-(2-butoxyethylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64663818
N-methyl-1-(3-pentylsulfanylphenyl)ethanamine
CID 64663527
N-[1-[3-(3,3-dimethylbutylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64667020
N-[1-[3-(2-methylpropylsulfanyl)phenyl]ethyl]propan-1-amine
CID 64664023
2-methyl-4-[3-[1-(propylamino)ethyl]phenyl]sulfanylbutan-2-ol
CID 79355109
1-(3-octylsulfanylphenyl)ethanamine
CID 64662322
5-[3-[1-(ethylamino)ethyl]phenyl]sulfanylpentan-1-ol
CID 64665070
6-[3-[1-(ethylamino)ethyl]phenyl]sulfanylhexan-1-ol
CID 107707219
N-[1-[3-[2-(3-methylbutoxy)ethylsulfanyl]phenyl]ethyl]propan-1-amine
CID 64664028
N-[1-(3-prop-2-enylsulfanylphenyl)ethyl]propan-1-amine
CID 64665924
N-[1-[3-[3-(oxolan-2-yl)propylsulfanyl]phenyl]ethyl]propan-1-amine
CID 65165463

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine (CID 64665512) is N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine is CCCCCCCSc1cccc(C(C)NCCC)c1.
What is the InChIKey of N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine?
The InChIKey is RCERAFUSEZDWRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31NS/c1-4-6-7-8-9-14-20-18-12-10-11-17(15-18)16(3)19-13-5-2/h10-12,15-16,19H,4-9,13-14H2,1-3H3.
What are the key properties of N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine?
N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine has a molecular weight of 293.52 g/mol, XLogP of 5.81, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-heptylsulfanylphenyl)ethyl]propan-1-amine is sourced from PubChem (CID 64665512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).