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

C9H13ClN2O2 — CID 22461228

IUPAC1-(3-nitrophenyl)propan-2-amine;hydrochloride
SMILESCC(N)Cc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-7(10)5-8-3-2-4-9(6-8)11(12)13;/h2-4,6-7H,5,10H2,1H3;1H
InChIKeyNQCRTRWMXYKQAK-UHFFFAOYSA-N
MW216.67 g/mol
LogP1.91
Rot. Bonds3

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

1-(3-nitrophenyl)propan-2-amine;hydrochloride (PubChem CID 22461228) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is 1-(3-nitrophenyl)propan-2-amine;hydrochloride.

Molecular Properties

Compound Name1-(3-nitrophenyl)propan-2-amine;hydrochloride
PubChem CID22461228
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC Name1-(3-nitrophenyl)propan-2-amine;hydrochloride
SMILESCC(N)Cc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-7(10)5-8-3-2-4-9(6-8)11(12)13;/h2-4,6-7H,5,10H2,1H3;1H
InChIKeyNQCRTRWMXYKQAK-UHFFFAOYSA-N
XLogP1.91
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 51.91
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

1-chloro-2-(3-nitrophenyl)ethanamine;hydrochloride
CID 70459689
1-amino-2-(3-nitrophenyl)ethanol
CID 67570704
1-(3-nitrophenyl)pentan-2-amine
CID 65019651
1-[2-(1-chloroethyl)-3-methylbutyl]-3-nitrobenzene
CID 63471502
1-[2-(3-nitrophenyl)pyrimidin-5-yl]propan-2-amine
CID 62757546
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
3-(3-nitrophenyl)-2-sulfanylpropan-1-ol
CID 175196457
2-[(3-nitrophenyl)methylsulfanyl]propan-1-amine
CID 66217864
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
ethyl 2-chloro-3-(3-nitrophenyl)propanoate
CID 4162177

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)propan-2-amine;hydrochloride?
The IUPAC name of 1-(3-nitrophenyl)propan-2-amine;hydrochloride (CID 22461228) is 1-(3-nitrophenyl)propan-2-amine;hydrochloride.
What is the SMILES notation for 1-(3-nitrophenyl)propan-2-amine;hydrochloride?
The canonical SMILES for 1-(3-nitrophenyl)propan-2-amine;hydrochloride is CC(N)Cc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of 1-(3-nitrophenyl)propan-2-amine;hydrochloride?
The InChIKey is NQCRTRWMXYKQAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-7(10)5-8-3-2-4-9(6-8)11(12)13;/h2-4,6-7H,5,10H2,1H3;1H.
What are the key properties of 1-(3-nitrophenyl)propan-2-amine;hydrochloride?
1-(3-nitrophenyl)propan-2-amine;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)propan-2-amine;hydrochloride is sourced from PubChem (CID 22461228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).