N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride

C8H11ClN2O2 — CID 522947

IUPACN-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
SMILESCNCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2.ClH/c1-9-6-7-3-2-4-8(5-7)10(11)12;/h2-5,9H,6H2,1H3;1H
InChIKeyPBYAYJHCOPZPDI-UHFFFAOYSA-N
MW202.64 g/mol
LogP1.74
Rot. Bonds3

About N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride

N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride (PubChem CID 522947) has the molecular formula C8H11ClN2O2 and a molecular weight of 202.64 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
PubChem CID522947
Molecular FormulaC8H11ClN2O2
Molecular Weight202.64 g/mol
Exact Mass202.05
IUPAC NameN-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
SMILESCNCc1cccc([N+](=O)[O-])c1.Cl
InChIInChI=1S/C8H10N2O2.ClH/c1-9-6-7-3-2-4-8(5-7)10(11)12;/h2-5,9H,6H2,1H3;1H
InChIKeyPBYAYJHCOPZPDI-UHFFFAOYSA-N
XLogP1.74
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.64
LogP ≤ 51.74
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

2-(methylamino)-N-[(3-nitrophenyl)methyl]acetamide
CID 62504721
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
N-methyl-1-[3-methyl-4-(3-nitrophenyl)phenyl]methanamine
CID 66479824
2,6-diethyl-N-[(3-nitrophenyl)methyl]aniline
CID 62327157
N-methyl-1-[(3-nitrophenyl)methoxy]methanamine
CID 175338015
1-[3-(3-methoxy-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486509
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
1-[3-(2-chloro-5-nitrophenoxy)phenyl]-N-methylmethanamine
CID 63991383
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
2-N-[(3-nitrophenyl)methyl]propane-1,2-diamine
CID 103389797
3-methyl-N-[(3-nitrophenyl)methyl]pentan-2-amine
CID 61463702

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride?
The IUPAC name of N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride (CID 522947) is N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride is CNCc1cccc([N+](=O)[O-])c1.Cl.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride?
The InChIKey is PBYAYJHCOPZPDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2O2.ClH/c1-9-6-7-3-2-4-8(5-7)10(11)12;/h2-5,9H,6H2,1H3;1H.
What are the key properties of N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride?
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride has a molecular weight of 202.64 g/mol, XLogP of 1.74, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride is sourced from PubChem (CID 522947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).