2-(chloromethyl)-4-methylpentan-1-amine

C7H16ClN — CID 138653523

IUPAC2-(chloromethyl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)CCl
InChIInChI=1S/C7H16ClN/c1-6(2)3-7(4-8)5-9/h6-7H,3-5,9H2,1-2H3
InChIKeyNNEKVQOLAGPBEH-UHFFFAOYSA-N
MW149.66 g/mol
LogP1.85
Rot. Bonds4

About 2-(chloromethyl)-4-methylpentan-1-amine

2-(chloromethyl)-4-methylpentan-1-amine (PubChem CID 138653523) has the molecular formula C7H16ClN and a molecular weight of 149.66 g/mol. Its IUPAC name is 2-(chloromethyl)-4-methylpentan-1-amine.

Molecular Properties

Compound Name2-(chloromethyl)-4-methylpentan-1-amine
PubChem CID138653523
Molecular FormulaC7H16ClN
Molecular Weight149.66 g/mol
Exact Mass149.10
IUPAC Name2-(chloromethyl)-4-methylpentan-1-amine
SMILESCC(C)CC(CN)CCl
InChIInChI=1S/C7H16ClN/c1-6(2)3-7(4-8)5-9/h6-7H,3-5,9H2,1-2H3
InChIKeyNNEKVQOLAGPBEH-UHFFFAOYSA-N
XLogP1.85
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.66
LogP ≤ 51.85
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 2-(chloromethyl)-4-methylpentan-1-amine?
The IUPAC name of 2-(chloromethyl)-4-methylpentan-1-amine (CID 138653523) is 2-(chloromethyl)-4-methylpentan-1-amine.
What is the SMILES notation for 2-(chloromethyl)-4-methylpentan-1-amine?
The canonical SMILES for 2-(chloromethyl)-4-methylpentan-1-amine is CC(C)CC(CN)CCl.
What is the InChIKey of 2-(chloromethyl)-4-methylpentan-1-amine?
The InChIKey is NNEKVQOLAGPBEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClN/c1-6(2)3-7(4-8)5-9/h6-7H,3-5,9H2,1-2H3.
What are the key properties of 2-(chloromethyl)-4-methylpentan-1-amine?
2-(chloromethyl)-4-methylpentan-1-amine has a molecular weight of 149.66 g/mol, XLogP of 1.85, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-4-methylpentan-1-amine is sourced from PubChem (CID 138653523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).