1-(3-chlorothiophen-2-yl)heptan-1-amine

C11H18ClNS — CID 114752614

IUPAC1-(3-chlorothiophen-2-yl)heptan-1-amine
SMILESCCCCCCC(N)c1sccc1Cl
InChIInChI=1S/C11H18ClNS/c1-2-3-4-5-6-10(13)11-9(12)7-8-14-11/h7-8,10H,2-6,13H2,1H3
InChIKeyDWBHJHKDIOTVQK-UHFFFAOYSA-N
MW231.79 g/mol
LogP4.37
Rot. Bonds6

About 1-(3-chlorothiophen-2-yl)heptan-1-amine

1-(3-chlorothiophen-2-yl)heptan-1-amine (PubChem CID 114752614) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)heptan-1-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)heptan-1-amine
PubChem CID114752614
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name1-(3-chlorothiophen-2-yl)heptan-1-amine
SMILESCCCCCCC(N)c1sccc1Cl
InChIInChI=1S/C11H18ClNS/c1-2-3-4-5-6-10(13)11-9(12)7-8-14-11/h7-8,10H,2-6,13H2,1H3
InChIKeyDWBHJHKDIOTVQK-UHFFFAOYSA-N
XLogP4.37
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 54.37
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-chlorothiophen-2-yl)tridecan-1-ol
CID 115789521
1-(3-bromothiophen-2-yl)tridecan-1-amine
CID 115846566
2-(1-bromoheptyl)-3-chlorothiophene
CID 114753686
1-(3-chlorothiophen-2-yl)nonylhydrazine
CID 105294361
1-(3-chlorothiophen-2-yl)hexan-1-ol
CID 80530393
1-(3-methylthiophen-2-yl)hexan-1-amine;hydrochloride
CID 86262849
1-(3-chlorothiophen-2-yl)-N-methyltridecan-1-amine
CID 115846498
1-(3-ethylthiophen-2-yl)hexan-1-amine
CID 115837119
1-(3-chlorothiophen-2-yl)-N-ethylundecan-1-amine
CID 115846003
1-(3-chlorothiophen-2-yl)undecan-2-amine
CID 112749736
1-(3-chlorothiophen-2-yl)-N-propyldecan-1-amine
CID 80529601
1-(3-chlorothiophen-2-yl)-3-methylsulfanylpropan-1-amine
CID 107361723

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)heptan-1-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)heptan-1-amine (CID 114752614) is 1-(3-chlorothiophen-2-yl)heptan-1-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)heptan-1-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)heptan-1-amine is CCCCCCC(N)c1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)heptan-1-amine?
The InChIKey is DWBHJHKDIOTVQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-2-3-4-5-6-10(13)11-9(12)7-8-14-11/h7-8,10H,2-6,13H2,1H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)heptan-1-amine?
1-(3-chlorothiophen-2-yl)heptan-1-amine has a molecular weight of 231.79 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorothiophen-2-yl)heptan-1-amine is sourced from PubChem (CID 114752614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).