N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride

C9H13ClN2O2 — CID 17293882

IUPACN-[(3-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-2-10-7-8-4-3-5-9(6-8)11(12)13;/h3-6,10H,2,7H2,1H3;1H
InChIKeyIPELTCBRKZZTTK-UHFFFAOYSA-N
MW216.67 g/mol
LogP2.13
Rot. Bonds4

About N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride

N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride (PubChem CID 17293882) has the molecular formula C9H13ClN2O2 and a molecular weight of 216.67 g/mol. Its IUPAC name is N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride.

Molecular Properties

Compound NameN-[(3-nitrophenyl)methyl]ethanamine;hydrochloride
PubChem CID17293882
Molecular FormulaC9H13ClN2O2
Molecular Weight216.67 g/mol
Exact Mass216.07
IUPAC NameN-[(3-nitrophenyl)methyl]ethanamine;hydrochloride
SMILESCCNCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C9H12N2O2.ClH/c1-2-10-7-8-4-3-5-9(6-8)11(12)13;/h3-6,10H,2,7H2,1H3;1H
InChIKeyIPELTCBRKZZTTK-UHFFFAOYSA-N
XLogP2.13
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.67
LogP ≤ 52.13
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'}

Analyze N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride?
The IUPAC name of N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride (CID 17293882) is N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride.
What is the SMILES notation for N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride?
The canonical SMILES for N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride is CCNCc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride?
The InChIKey is IPELTCBRKZZTTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.ClH/c1-2-10-7-8-4-3-5-9(6-8)11(12)13;/h3-6,10H,2,7H2,1H3;1H.
What are the key properties of N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride?
N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride has a molecular weight of 216.67 g/mol, XLogP of 2.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-nitrophenyl)methyl]ethanamine;hydrochloride is sourced from PubChem (CID 17293882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).