4-nitrobutan-1-amine;hydrochloride

C4H11ClN2O2 — CID 18931600

IUPAC4-nitrobutan-1-amine;hydrochloride
SMILESCl.NCCCC[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2.ClH/c5-3-1-2-4-6(7)8;/h1-5H2;1H
InChIKeyUENBICIELZINAC-UHFFFAOYSA-N
MW154.60 g/mol
LogP0.42
Rot. Bonds4

About 4-nitrobutan-1-amine;hydrochloride

4-nitrobutan-1-amine;hydrochloride (PubChem CID 18931600) has the molecular formula C4H11ClN2O2 and a molecular weight of 154.60 g/mol. Its IUPAC name is 4-nitrobutan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-nitrobutan-1-amine;hydrochloride
PubChem CID18931600
Molecular FormulaC4H11ClN2O2
Molecular Weight154.60 g/mol
Exact Mass154.05
IUPAC Name4-nitrobutan-1-amine;hydrochloride
SMILESCl.NCCCC[N+](=O)[O-]
InChIInChI=1S/C4H10N2O2.ClH/c5-3-1-2-4-6(7)8;/h1-5H2;1H
InChIKeyUENBICIELZINAC-UHFFFAOYSA-N
XLogP0.42
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.60
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-Nitro-1-propylamine
CID 127889
Butylamine, 4,4-dinitro-
CID 151719818
N-fluoro-4-nitrobutan-1-amine
CID 129802300
N-nitrobutylamine
CID 18931601
1-Amino-5-nitro-pentane
CID 18987841
5-Nitropentan-1-amine;hydrochloride
CID 134884267
N-chloro-N-nitrobutylamine
CID 129802769
3-Nitropropan-1-amine hydrochloride
CID 126844432
N-(5-nitropentyl)hydroxylamine
CID 10057649
N-(4-nitrobutyl)hydroxylamine
CID 11819122
6-Nitrohexan-1-amine
CID 19832595
3,3-Dinitrobutan-1-amine;hydrochloride
CID 24195915

Frequently Asked Questions

What is the IUPAC name of 4-nitrobutan-1-amine;hydrochloride?
The IUPAC name of 4-nitrobutan-1-amine;hydrochloride (CID 18931600) is 4-nitrobutan-1-amine;hydrochloride.
What is the SMILES notation for 4-nitrobutan-1-amine;hydrochloride?
The canonical SMILES for 4-nitrobutan-1-amine;hydrochloride is Cl.NCCCC[N+](=O)[O-].
What is the InChIKey of 4-nitrobutan-1-amine;hydrochloride?
The InChIKey is UENBICIELZINAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H10N2O2.ClH/c5-3-1-2-4-6(7)8;/h1-5H2;1H.
What are the key properties of 4-nitrobutan-1-amine;hydrochloride?
4-nitrobutan-1-amine;hydrochloride has a molecular weight of 154.60 g/mol, XLogP of 0.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitrobutan-1-amine;hydrochloride is sourced from PubChem (CID 18931600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).