4-chloro-2-methylbutan-1-amine

C5H12ClN — CID 18363058

IUPAC4-chloro-2-methylbutan-1-amine
SMILESCC(CN)CCCl
InChIInChI=1S/C5H12ClN/c1-5(4-7)2-3-6/h5H,2-4,7H2,1H3
InChIKeyIDPFXCIXDIEPLP-UHFFFAOYSA-N
MW121.61 g/mol
LogP1.21
Rot. Bonds3

About 4-chloro-2-methylbutan-1-amine

4-chloro-2-methylbutan-1-amine (PubChem CID 18363058) has the molecular formula C5H12ClN and a molecular weight of 121.61 g/mol. Its IUPAC name is 4-chloro-2-methylbutan-1-amine.

Molecular Properties

Compound Name4-chloro-2-methylbutan-1-amine
PubChem CID18363058
Molecular FormulaC5H12ClN
Molecular Weight121.61 g/mol
Exact Mass121.07
IUPAC Name4-chloro-2-methylbutan-1-amine
SMILESCC(CN)CCCl
InChIInChI=1S/C5H12ClN/c1-5(4-7)2-3-6/h5H,2-4,7H2,1H3
InChIKeyIDPFXCIXDIEPLP-UHFFFAOYSA-N
XLogP1.21
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.61
LogP ≤ 51.21
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 4-chloro-2-methylbutan-1-amine?
The IUPAC name of 4-chloro-2-methylbutan-1-amine (CID 18363058) is 4-chloro-2-methylbutan-1-amine.
What is the SMILES notation for 4-chloro-2-methylbutan-1-amine?
The canonical SMILES for 4-chloro-2-methylbutan-1-amine is CC(CN)CCCl.
What is the InChIKey of 4-chloro-2-methylbutan-1-amine?
The InChIKey is IDPFXCIXDIEPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H12ClN/c1-5(4-7)2-3-6/h5H,2-4,7H2,1H3.
What are the key properties of 4-chloro-2-methylbutan-1-amine?
4-chloro-2-methylbutan-1-amine has a molecular weight of 121.61 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-methylbutan-1-amine is sourced from PubChem (CID 18363058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).