N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine

C15H15ClN2O2 — CID 78998966

IUPACN-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyQOQDLKGYWYJXHM-UHFFFAOYSA-N
MW290.75 g/mol
LogP3.85
Rot. Bonds5

About N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine

N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine (PubChem CID 78998966) has the molecular formula C15H15ClN2O2 and a molecular weight of 290.75 g/mol. Its IUPAC name is N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine.

Molecular Properties

Compound NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
PubChem CID78998966
Molecular FormulaC15H15ClN2O2
Molecular Weight290.75 g/mol
Exact Mass290.08
IUPAC NameN-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine
SMILESCc1ccccc1CNCc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H15ClN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18(19)20/h2-8,17H,9-10H2,1H3
InChIKeyQOQDLKGYWYJXHM-UHFFFAOYSA-N
XLogP3.85
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.75
LogP ≤ 53.85
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

N-[(5-chloro-2-nitrophenyl)methyl]-2-(2-methylphenyl)ethanamine
CID 78999083
1-(2-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60664546
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
1-(4-chloro-2-methylphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104853852
N-[(2-methylphenyl)methyl]-2-(2-nitrophenyl)ethanamine
CID 63063478
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-methylphenyl)ethanamine
CID 142706103
1-(5-chloro-2-nitrophenyl)-N-[(4-methyl-1,3-thiazol-2-yl)methyl]methanamine
CID 78998635
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883
N-[(5-chloro-2-nitrophenyl)methyl]-3-methylbut-2-en-1-amine
CID 103527984
N-[(5-chloro-2-nitrophenyl)methyl]hexan-1-amine
CID 78998811
N-[(5-chloro-2-nitrophenyl)methyl]-2-(4-chlorophenyl)ethanamine
CID 78998989
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine?
The IUPAC name of N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine (CID 78998966) is N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine.
What is the SMILES notation for N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine?
The canonical SMILES for N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine is Cc1ccccc1CNCc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine?
The InChIKey is QOQDLKGYWYJXHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O2/c1-11-4-2-3-5-12(11)9-17-10-13-8-14(16)6-7-15(13)18(19)20/h2-8,17H,9-10H2,1H3.
What are the key properties of N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine?
N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine has a molecular weight of 290.75 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-nitrophenyl)methyl]-1-(2-methylphenyl)methanamine is sourced from PubChem (CID 78998966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).