N-butyl-4-chlorobutan-1-amine

C8H18ClN — CID 4230701

IUPACN-butyl-4-chlorobutan-1-amine
SMILESCCCCNCCCCCl
InChIInChI=1S/C8H18ClN/c1-2-3-7-10-8-5-4-6-9/h10H,2-8H2,1H3
InChIKeyOJSIOQAGNZHDCS-UHFFFAOYSA-N
MW163.69 g/mol
LogP2.40
Rot. Bonds7

About N-butyl-4-chlorobutan-1-amine

N-butyl-4-chlorobutan-1-amine (PubChem CID 4230701) has the molecular formula C8H18ClN and a molecular weight of 163.69 g/mol. Its IUPAC name is N-butyl-4-chlorobutan-1-amine.

Molecular Properties

Compound NameN-butyl-4-chlorobutan-1-amine
PubChem CID4230701
Molecular FormulaC8H18ClN
Molecular Weight163.69 g/mol
Exact Mass163.11
IUPAC NameN-butyl-4-chlorobutan-1-amine
SMILESCCCCNCCCCCl
InChIInChI=1S/C8H18ClN/c1-2-3-7-10-8-5-4-6-9/h10H,2-8H2,1H3
InChIKeyOJSIOQAGNZHDCS-UHFFFAOYSA-N
XLogP2.40
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.69
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chlorobutan-1-amine?
The IUPAC name of N-butyl-4-chlorobutan-1-amine (CID 4230701) is N-butyl-4-chlorobutan-1-amine.
What is the SMILES notation for N-butyl-4-chlorobutan-1-amine?
The canonical SMILES for N-butyl-4-chlorobutan-1-amine is CCCCNCCCCCl.
What is the InChIKey of N-butyl-4-chlorobutan-1-amine?
The InChIKey is OJSIOQAGNZHDCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClN/c1-2-3-7-10-8-5-4-6-9/h10H,2-8H2,1H3.
What are the key properties of N-butyl-4-chlorobutan-1-amine?
N-butyl-4-chlorobutan-1-amine has a molecular weight of 163.69 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-chlorobutan-1-amine is sourced from PubChem (CID 4230701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).