3-chloro-3-methylbutan-2-amine

C5H12ClN — CID 21279632

IUPAC3-chloro-3-methylbutan-2-amine
SMILESCC(N)C(C)(C)Cl
InChIInChI=1S/C5H12ClN/c1-4(7)5(2,3)6/h4H,7H2,1-3H3
InChIKeyJFHSPHZVPIHHDL-UHFFFAOYSA-N
MW121.61 g/mol
LogP1.35
Rot. Bonds1

About 3-chloro-3-methylbutan-2-amine

3-chloro-3-methylbutan-2-amine (PubChem CID 21279632) has the molecular formula C5H12ClN and a molecular weight of 121.61 g/mol. Its IUPAC name is 3-chloro-3-methylbutan-2-amine.

Molecular Properties

Compound Name3-chloro-3-methylbutan-2-amine
PubChem CID21279632
Molecular FormulaC5H12ClN
Molecular Weight121.61 g/mol
Exact Mass121.07
IUPAC Name3-chloro-3-methylbutan-2-amine
SMILESCC(N)C(C)(C)Cl
InChIInChI=1S/C5H12ClN/c1-4(7)5(2,3)6/h4H,7H2,1-3H3
InChIKeyJFHSPHZVPIHHDL-UHFFFAOYSA-N
XLogP1.35
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.61
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-3-methylbutan-2-amine?
The IUPAC name of 3-chloro-3-methylbutan-2-amine (CID 21279632) is 3-chloro-3-methylbutan-2-amine.
What is the SMILES notation for 3-chloro-3-methylbutan-2-amine?
The canonical SMILES for 3-chloro-3-methylbutan-2-amine is CC(N)C(C)(C)Cl.
What is the InChIKey of 3-chloro-3-methylbutan-2-amine?
The InChIKey is JFHSPHZVPIHHDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN/c1-4(7)5(2,3)6/h4H,7H2,1-3H3.
What are the key properties of 3-chloro-3-methylbutan-2-amine?
3-chloro-3-methylbutan-2-amine has a molecular weight of 121.61 g/mol, XLogP of 1.35, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-3-methylbutan-2-amine is sourced from PubChem (CID 21279632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).