3-(2-nitrophenyl)propan-1-amine

C9H12N2O2 — CID 15715793

IUPAC3-(2-nitrophenyl)propan-1-amine
SMILESNCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-2,4,6H,3,5,7,10H2
InChIKeyBCZABYQPAJJQAI-UHFFFAOYSA-N
MW180.21 g/mol
LogP1.49
Rot. Bonds4

About 3-(2-nitrophenyl)propan-1-amine

3-(2-nitrophenyl)propan-1-amine (PubChem CID 15715793) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-(2-nitrophenyl)propan-1-amine.

Molecular Properties

Compound Name3-(2-nitrophenyl)propan-1-amine
PubChem CID15715793
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-(2-nitrophenyl)propan-1-amine
SMILESNCCCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-2,4,6H,3,5,7,10H2
InChIKeyBCZABYQPAJJQAI-UHFFFAOYSA-N
XLogP1.49
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(2-nitrophenyl)butan-1-amine;hydrochloride
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N'-[(2-nitrophenyl)methyl]propane-1,3-diamine
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3-[1-[(2-nitrophenyl)methyl]pyrrol-2-yl]propan-1-amine
CID 170878299
3-(5-fluoro-2-nitrophenyl)propan-1-amine
CID 43445800
N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine;trihydrochloride
CID 175115663
ethane;1-(3-methoxypropyl)-2-nitrobenzene
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2-[(2-nitrophenyl)methylsulfanyl]ethanamine
CID 24697543
1-nitro-2-(2,2,2-tribromoethyl)benzene
CID 142647889
4-amino-N-[(2-nitrophenyl)methyl]butanamide;hydrochloride
CID 119280318
(2-nitrophenyl)methoxymethanamine
CID 175012109
2-aminoethyl-dimethyl-[(2-nitrophenyl)methyl]azanium
CID 160766463
N'-methyl-N'-[(2-nitrophenyl)methyl]ethane-1,2-diamine
CID 62682395

Frequently Asked Questions

What is the IUPAC name of 3-(2-nitrophenyl)propan-1-amine?
The IUPAC name of 3-(2-nitrophenyl)propan-1-amine (CID 15715793) is 3-(2-nitrophenyl)propan-1-amine.
What is the SMILES notation for 3-(2-nitrophenyl)propan-1-amine?
The canonical SMILES for 3-(2-nitrophenyl)propan-1-amine is NCCCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-nitrophenyl)propan-1-amine?
The InChIKey is BCZABYQPAJJQAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c10-7-3-5-8-4-1-2-6-9(8)11(12)13/h1-2,4,6H,3,5,7,10H2.
What are the key properties of 3-(2-nitrophenyl)propan-1-amine?
3-(2-nitrophenyl)propan-1-amine has a molecular weight of 180.21 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-nitrophenyl)propan-1-amine is sourced from PubChem (CID 15715793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).