1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine

C11H18ClNS — CID 107360773

IUPAC1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(N)CCc1sccc1Cl
InChIInChI=1S/C11H18ClNS/c1-11(2,3)10(13)5-4-9-8(12)6-7-14-9/h6-7,10H,4-5,13H2,1-3H3
InChIKeyPLKOHVSDDQOSMA-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.71
Rot. Bonds3

About 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine

1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine (PubChem CID 107360773) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine
PubChem CID107360773
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC Name1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine
SMILESCC(C)(C)C(N)CCc1sccc1Cl
InChIInChI=1S/C11H18ClNS/c1-11(2,3)10(13)5-4-9-8(12)6-7-14-9/h6-7,10H,4-5,13H2,1-3H3
InChIKeyPLKOHVSDDQOSMA-UHFFFAOYSA-N
XLogP3.71
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine (CID 107360773) is 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine is CC(C)(C)C(N)CCc1sccc1Cl.
What is the InChIKey of 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine?
The InChIKey is PLKOHVSDDQOSMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNS/c1-11(2,3)10(13)5-4-9-8(12)6-7-14-9/h6-7,10H,4-5,13H2,1-3H3.
What are the key properties of 1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine?
1-(3-chlorothiophen-2-yl)-4,4-dimethylpentan-3-amine has a molecular weight of 231.79 g/mol, XLogP of 3.71, 3 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)-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 107360773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).