2-chloro-3,3-dimethylbutan-1-amine

C6H14ClN — CID 55288692

IUPAC2-chloro-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(Cl)CN
InChIInChI=1S/C6H14ClN/c1-6(2,3)5(7)4-8/h5H,4,8H2,1-3H3
InChIKeyCCQRDKGHGCYCKN-UHFFFAOYSA-N
MW135.64 g/mol
LogP1.60
Rot. Bonds1

About 2-chloro-3,3-dimethylbutan-1-amine

2-chloro-3,3-dimethylbutan-1-amine (PubChem CID 55288692) has the molecular formula C6H14ClN and a molecular weight of 135.64 g/mol. Its IUPAC name is 2-chloro-3,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name2-chloro-3,3-dimethylbutan-1-amine
PubChem CID55288692
Molecular FormulaC6H14ClN
Molecular Weight135.64 g/mol
Exact Mass135.08
IUPAC Name2-chloro-3,3-dimethylbutan-1-amine
SMILESCC(C)(C)C(Cl)CN
InChIInChI=1S/C6H14ClN/c1-6(2,3)5(7)4-8/h5H,4,8H2,1-3H3
InChIKeyCCQRDKGHGCYCKN-UHFFFAOYSA-N
XLogP1.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500135.64
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-chloro-3,3-dimethylbutan-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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,3-dimethylbutan-1-amine?
The IUPAC name of 2-chloro-3,3-dimethylbutan-1-amine (CID 55288692) is 2-chloro-3,3-dimethylbutan-1-amine.
What is the SMILES notation for 2-chloro-3,3-dimethylbutan-1-amine?
The canonical SMILES for 2-chloro-3,3-dimethylbutan-1-amine is CC(C)(C)C(Cl)CN.
What is the InChIKey of 2-chloro-3,3-dimethylbutan-1-amine?
The InChIKey is CCQRDKGHGCYCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClN/c1-6(2,3)5(7)4-8/h5H,4,8H2,1-3H3.
What are the key properties of 2-chloro-3,3-dimethylbutan-1-amine?
2-chloro-3,3-dimethylbutan-1-amine has a molecular weight of 135.64 g/mol, XLogP of 1.60, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,3-dimethylbutan-1-amine is sourced from PubChem (CID 55288692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).