4-(2,4-dichlorophenyl)butan-1-amine

C10H13Cl2N — CID 53404099

IUPAC4-(2,4-dichlorophenyl)butan-1-amine
SMILESNCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2N/c11-9-5-4-8(10(12)7-9)3-1-2-6-13/h4-5,7H,1-3,6,13H2
InChIKeyMSTSHIHUFNUUMJ-UHFFFAOYSA-N
MW218.13 g/mol
LogP3.27
Rot. Bonds4

About 4-(2,4-dichlorophenyl)butan-1-amine

4-(2,4-dichlorophenyl)butan-1-amine (PubChem CID 53404099) has the molecular formula C10H13Cl2N and a molecular weight of 218.13 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)butan-1-amine
PubChem CID53404099
Molecular FormulaC10H13Cl2N
Molecular Weight218.13 g/mol
Exact Mass217.04
IUPAC Name4-(2,4-dichlorophenyl)butan-1-amine
SMILESNCCCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C10H13Cl2N/c11-9-5-4-8(10(12)7-9)3-1-2-6-13/h4-5,7H,1-3,6,13H2
InChIKeyMSTSHIHUFNUUMJ-UHFFFAOYSA-N
XLogP3.27
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.13
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)butan-1-amine?
The IUPAC name of 4-(2,4-dichlorophenyl)butan-1-amine (CID 53404099) is 4-(2,4-dichlorophenyl)butan-1-amine.
What is the SMILES notation for 4-(2,4-dichlorophenyl)butan-1-amine?
The canonical SMILES for 4-(2,4-dichlorophenyl)butan-1-amine is NCCCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-(2,4-dichlorophenyl)butan-1-amine?
The InChIKey is MSTSHIHUFNUUMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13Cl2N/c11-9-5-4-8(10(12)7-9)3-1-2-6-13/h4-5,7H,1-3,6,13H2.
What are the key properties of 4-(2,4-dichlorophenyl)butan-1-amine?
4-(2,4-dichlorophenyl)butan-1-amine has a molecular weight of 218.13 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)butan-1-amine is sourced from PubChem (CID 53404099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).