1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine

C17H30ClNS — CID 103405538

IUPAC1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
SMILESCCCCCCCCC(NCCC)c1scc(C)c1Cl
InChIInChI=1S/C17H30ClNS/c1-4-6-7-8-9-10-11-15(19-12-5-2)17-16(18)14(3)13-20-17/h13,15,19H,4-12H2,1-3H3
InChIKeyHOWHRLAFCZUIJC-UHFFFAOYSA-N
MW315.95 g/mol
LogP6.50
Rot. Bonds11

About 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine

1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine (PubChem CID 103405538) has the molecular formula C17H30ClNS and a molecular weight of 315.95 g/mol. Its IUPAC name is 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine.

Molecular Properties

Compound Name1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
PubChem CID103405538
Molecular FormulaC17H30ClNS
Molecular Weight315.95 g/mol
Exact Mass315.18
IUPAC Name1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine
SMILESCCCCCCCCC(NCCC)c1scc(C)c1Cl
InChIInChI=1S/C17H30ClNS/c1-4-6-7-8-9-10-11-15(19-12-5-2)17-16(18)14(3)13-20-17/h13,15,19H,4-12H2,1-3H3
InChIKeyHOWHRLAFCZUIJC-UHFFFAOYSA-N
XLogP6.50
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.95
LogP ≤ 56.50
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

1-(3-chloro-4-methylthiophen-2-yl)heptylhydrazine
CID 103408474
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-propylbutan-1-amine
CID 103406216
1-(3-chloro-4-methylthiophen-2-yl)-4-phenyl-N-propylbutan-1-amine
CID 103405798
1-(3-chloro-4-methylthiophen-2-yl)hexylhydrazine
CID 103408484
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-ethoxyethyl]propan-1-amine
CID 103406671
1-(3-chloro-4-methylthiophen-2-yl)hexan-1-ol
CID 103407894
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(1,3-thiazol-5-yl)ethyl]propan-1-amine
CID 103407156
N-[1-(3-chloro-4-methylthiophen-2-yl)-2-(3,4-dimethylphenyl)ethyl]propan-1-amine
CID 103402410
1-(3-chloro-4-methylthiophen-2-yl)-2-methyl-N-propylbutan-1-amine
CID 103406873
1-(3-chloro-4-methylthiophen-2-yl)-4-ethylsulfonyl-N-methylbutan-1-amine
CID 103406210
1-(3-chloro-4-methylthiophen-2-yl)pentan-1-ol
CID 103407883

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine?
The IUPAC name of 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine (CID 103405538) is 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine.
What is the SMILES notation for 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine?
The canonical SMILES for 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine is CCCCCCCCC(NCCC)c1scc(C)c1Cl.
What is the InChIKey of 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine?
The InChIKey is HOWHRLAFCZUIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H30ClNS/c1-4-6-7-8-9-10-11-15(19-12-5-2)17-16(18)14(3)13-20-17/h13,15,19H,4-12H2,1-3H3.
What are the key properties of 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine?
1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine has a molecular weight of 315.95 g/mol, XLogP of 6.50, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylthiophen-2-yl)-N-propylnonan-1-amine is sourced from PubChem (CID 103405538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).