1-chloro-4-methylpentan-2-amine

C6H14ClN — CID 18316090

IUPAC1-chloro-4-methylpentan-2-amine
SMILESCC(C)CC(N)CCl
InChIInChI=1S/C6H14ClN/c1-5(2)3-6(8)4-7/h5-6H,3-4,8H2,1-2H3
InChIKeyPKIJBUKDVVNEIB-UHFFFAOYSA-N
MW135.64 g/mol
LogP1.60
Rot. Bonds3

About 1-chloro-4-methylpentan-2-amine

1-chloro-4-methylpentan-2-amine (PubChem CID 18316090) has the molecular formula C6H14ClN and a molecular weight of 135.64 g/mol. Its IUPAC name is 1-chloro-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-chloro-4-methylpentan-2-amine
PubChem CID18316090
Molecular FormulaC6H14ClN
Molecular Weight135.64 g/mol
Exact Mass135.08
IUPAC Name1-chloro-4-methylpentan-2-amine
SMILESCC(C)CC(N)CCl
InChIInChI=1S/C6H14ClN/c1-5(2)3-6(8)4-7/h5-6H,3-4,8H2,1-2H3
InChIKeyPKIJBUKDVVNEIB-UHFFFAOYSA-N
XLogP1.60
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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'}

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Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methylpentan-2-amine?
The IUPAC name of 1-chloro-4-methylpentan-2-amine (CID 18316090) is 1-chloro-4-methylpentan-2-amine.
What is the SMILES notation for 1-chloro-4-methylpentan-2-amine?
The canonical SMILES for 1-chloro-4-methylpentan-2-amine is CC(C)CC(N)CCl.
What is the InChIKey of 1-chloro-4-methylpentan-2-amine?
The InChIKey is PKIJBUKDVVNEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H14ClN/c1-5(2)3-6(8)4-7/h5-6H,3-4,8H2,1-2H3.
What are the key properties of 1-chloro-4-methylpentan-2-amine?
1-chloro-4-methylpentan-2-amine has a molecular weight of 135.64 g/mol, XLogP of 1.60, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methylpentan-2-amine is sourced from PubChem (CID 18316090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).