N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine

C16H18N2O2 — CID 60875777

IUPACN-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-12-3-6-15(13(2)9-12)11-17-10-14-4-7-16(8-5-14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyBFDVIQBQYORTPV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.50
Rot. Bonds5

About N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine

N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine (PubChem CID 60875777) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
PubChem CID60875777
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
SMILESCc1ccc(CNCc2ccc([N+](=O)[O-])cc2)c(C)c1
InChIInChI=1S/C16H18N2O2/c1-12-3-6-15(13(2)9-12)11-17-10-14-4-7-16(8-5-14)18(19)20/h3-9,17H,10-11H2,1-2H3
InChIKeyBFDVIQBQYORTPV-UHFFFAOYSA-N
XLogP3.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.50
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-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
2,5-dimethyl-N-[(4-nitrophenyl)methyl]aniline
CID 1133059
N-[(4-fluoro-3-methylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60704987
1-[(2,4-dimethylphenyl)methyl]-3-ethyl-2-[(4-nitrophenyl)methyl]guanidine
CID 111938317
N-[(2,4-dimethylphenyl)methyl]-2-fluoro-4-nitroaniline
CID 47282781
N-[[2,5-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 54443276
N-[(2-chloro-4-fluorophenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 60874829
N-[(4-fluoro-2-methylphenyl)methyl]-1-(3-nitrophenyl)methanamine
CID 62503677
4-methyl-N-[(4-nitrophenyl)methyl]aniline
CID 1132994
N-[[2-bromo-5-ethoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-1-(4-methylphenyl)methanamine
CID 66533101
N',N'-dimethyl-N-[(4-nitrophenyl)methyl]ethane-1,2-diamine
CID 4721334

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine?
The IUPAC name of N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine (CID 60875777) is N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine?
The canonical SMILES for N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine is Cc1ccc(CNCc2ccc([N+](=O)[O-])cc2)c(C)c1.
What is the InChIKey of N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine?
The InChIKey is BFDVIQBQYORTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-3-6-15(13(2)9-12)11-17-10-14-4-7-16(8-5-14)18(19)20/h3-9,17H,10-11H2,1-2H3.
What are the key properties of N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine?
N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine has a molecular weight of 270.33 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine is sourced from PubChem (CID 60875777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).