N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

C17H20N2O2 — CID 64680079

IUPACN-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCCc1ccccc1CNCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-3-15-6-4-5-7-16(15)12-18-11-14-9-8-13(2)17(10-14)19(20)21/h4-10,18H,3,11-12H2,1-2H3
InChIKeyCYJDUGJHNIAGMR-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.76
Rot. Bonds6

About N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine

N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (PubChem CID 64680079) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.

Molecular Properties

Compound NameN-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
PubChem CID64680079
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
SMILESCCc1ccccc1CNCc1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-3-15-6-4-5-7-16(15)12-18-11-14-9-8-13(2)17(10-14)19(20)21/h4-10,18H,3,11-12H2,1-2H3
InChIKeyCYJDUGJHNIAGMR-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 53.76
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-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
1-(4-methyl-3-nitrophenyl)-N-[(3-methyl-4-pyridinyl)methyl]methanamine
CID 114699228
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-(furan-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222583
1-(4-methyl-3-nitrophenyl)-N-[(6-methyl-2-pyridinyl)methyl]methanamine
CID 60960854
N-[(2-bromo-4,5-dimethoxyphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 119123536
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60777643
1-(4-methyl-3-nitrophenyl)-N-(pyridazin-3-ylmethyl)methanamine
CID 106834213
N-[(5-ethyl-1,3-oxazol-2-yl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 103275097
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877

Frequently Asked Questions

What is the IUPAC name of N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The IUPAC name of N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine (CID 64680079) is N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine.
What is the SMILES notation for N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The canonical SMILES for N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is CCc1ccccc1CNCc1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
The InChIKey is CYJDUGJHNIAGMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-15-6-4-5-7-16(15)12-18-11-14-9-8-13(2)17(10-14)19(20)21/h4-10,18H,3,11-12H2,1-2H3.
What are the key properties of N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine?
N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine has a molecular weight of 284.36 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-ethylphenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine is sourced from PubChem (CID 64680079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).