N-(3-chloropropyl)butan-1-amine;hydrochloride

C7H17Cl2N — CID 13122243

IUPACN-(3-chloropropyl)butan-1-amine;hydrochloride
SMILESCCCCNCCCCl.Cl
InChIInChI=1S/C7H16ClN.ClH/c1-2-3-6-9-7-4-5-8;/h9H,2-7H2,1H3;1H
InChIKeyFFDMBNQAENCTHG-UHFFFAOYSA-N
MW186.13 g/mol
LogP2.43
Rot. Bonds6

About N-(3-chloropropyl)butan-1-amine;hydrochloride

N-(3-chloropropyl)butan-1-amine;hydrochloride (PubChem CID 13122243) has the molecular formula C7H17Cl2N and a molecular weight of 186.13 g/mol. Its IUPAC name is N-(3-chloropropyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(3-chloropropyl)butan-1-amine;hydrochloride
PubChem CID13122243
Molecular FormulaC7H17Cl2N
Molecular Weight186.13 g/mol
Exact Mass185.07
IUPAC NameN-(3-chloropropyl)butan-1-amine;hydrochloride
SMILESCCCCNCCCCl.Cl
InChIInChI=1S/C7H16ClN.ClH/c1-2-3-6-9-7-4-5-8;/h9H,2-7H2,1H3;1H
InChIKeyFFDMBNQAENCTHG-UHFFFAOYSA-N
XLogP2.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.13
LogP ≤ 52.43
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-(3-chloropropyl)butan-1-amine;hydrochloride?
The IUPAC name of N-(3-chloropropyl)butan-1-amine;hydrochloride (CID 13122243) is N-(3-chloropropyl)butan-1-amine;hydrochloride.
What is the SMILES notation for N-(3-chloropropyl)butan-1-amine;hydrochloride?
The canonical SMILES for N-(3-chloropropyl)butan-1-amine;hydrochloride is CCCCNCCCCl.Cl.
What is the InChIKey of N-(3-chloropropyl)butan-1-amine;hydrochloride?
The InChIKey is FFDMBNQAENCTHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H16ClN.ClH/c1-2-3-6-9-7-4-5-8;/h9H,2-7H2,1H3;1H.
What are the key properties of N-(3-chloropropyl)butan-1-amine;hydrochloride?
N-(3-chloropropyl)butan-1-amine;hydrochloride has a molecular weight of 186.13 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloropropyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 13122243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).