4-(2-nitrophenyl)butan-1-amine;hydrochloride

C10H15ClN2O2 — CID 11322189

IUPAC4-(2-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.NCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2.ClH/c11-8-4-3-6-9-5-1-2-7-10(9)12(13)14;/h1-2,5,7H,3-4,6,8,11H2;1H
InChIKeyWMEIOJZRCBEWDG-UHFFFAOYSA-N
MW230.70 g/mol
LogP2.30
Rot. Bonds5

About 4-(2-nitrophenyl)butan-1-amine;hydrochloride

4-(2-nitrophenyl)butan-1-amine;hydrochloride (PubChem CID 11322189) has the molecular formula C10H15ClN2O2 and a molecular weight of 230.70 g/mol. Its IUPAC name is 4-(2-nitrophenyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound Name4-(2-nitrophenyl)butan-1-amine;hydrochloride
PubChem CID11322189
Molecular FormulaC10H15ClN2O2
Molecular Weight230.70 g/mol
Exact Mass230.08
IUPAC Name4-(2-nitrophenyl)butan-1-amine;hydrochloride
SMILESCl.NCCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H14N2O2.ClH/c11-8-4-3-6-9-5-1-2-7-10(9)12(13)14;/h1-2,5,7H,3-4,6,8,11H2;1H
InChIKeyWMEIOJZRCBEWDG-UHFFFAOYSA-N
XLogP2.30
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.70
LogP ≤ 52.30
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

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CID 15715793
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CID 60887414
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318
3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
2-[(2-nitrophenyl)methylsulfanyl]ethanamine
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ethane;1-(3-methoxypropyl)-2-nitrobenzene
CID 91018205
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
4-[4-(3-methylbutyl)-2-nitrophenyl]butan-1-amine
CID 158931169
(2-nitrophenyl)methoxymethanamine
CID 175012109
4-(5-nitro-1,2-thiazol-4-yl)butan-1-amine
CID 19855284
2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
CID 160766463

Frequently Asked Questions

What is the IUPAC name of 4-(2-nitrophenyl)butan-1-amine;hydrochloride?
The IUPAC name of 4-(2-nitrophenyl)butan-1-amine;hydrochloride (CID 11322189) is 4-(2-nitrophenyl)butan-1-amine;hydrochloride.
What is the SMILES notation for 4-(2-nitrophenyl)butan-1-amine;hydrochloride?
The canonical SMILES for 4-(2-nitrophenyl)butan-1-amine;hydrochloride is Cl.NCCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 4-(2-nitrophenyl)butan-1-amine;hydrochloride?
The InChIKey is WMEIOJZRCBEWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2.ClH/c11-8-4-3-6-9-5-1-2-7-10(9)12(13)14;/h1-2,5,7H,3-4,6,8,11H2;1H.
What are the key properties of 4-(2-nitrophenyl)butan-1-amine;hydrochloride?
4-(2-nitrophenyl)butan-1-amine;hydrochloride has a molecular weight of 230.70 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitrophenyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 11322189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).