N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine

C17H20N2O2 — CID 61218332

IUPACN-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCc1cc(C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O2/c1-13-9-14(2)11-16(10-13)12-18-8-7-15-3-5-17(6-4-15)19(20)21/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeyMVPHLHKJWUOXPI-UHFFFAOYSA-N
MW284.36 g/mol
LogP3.54
Rot. Bonds6

About N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine

N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine (PubChem CID 61218332) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
PubChem CID61218332
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine
SMILESCc1cc(C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O2/c1-13-9-14(2)11-16(10-13)12-18-8-7-15-3-5-17(6-4-15)19(20)21/h3-6,9-11,18H,7-8,12H2,1-2H3
InChIKeyMVPHLHKJWUOXPI-UHFFFAOYSA-N
XLogP3.54
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 ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3,5-dimethylphenyl)methyl]-1-(4-nitrophenyl)methanamine
CID 61030106
N-[(3-bromo-5-fluorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 79699229
2-(4-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;hydrochloride
CID 17208597
4-[2-[(4-nitrophenyl)methylamino]ethyl]benzenesulfonamide
CID 4718991
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
N-[2-(4-nitrophenyl)ethyl]-2-phenylethanamine
CID 43519927
2-methyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61219672
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-(4-fluorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine;oxalic acid
CID 17367876
N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-2-(4-nitrophenyl)ethanamine
CID 107911464
3,3-dimethyl-N-[2-(4-nitrophenyl)ethyl]butan-1-amine
CID 61221202
N-[(2-chlorophenyl)methyl]-2-(4-nitrophenyl)ethanamine
CID 43519911

Frequently Asked Questions

What is the IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine (CID 61218332) is N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine is Cc1cc(C)cc(CNCCc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
The InChIKey is MVPHLHKJWUOXPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-9-14(2)11-16(10-13)12-18-8-7-15-3-5-17(6-4-15)19(20)21/h3-6,9-11,18H,7-8,12H2,1-2H3.
What are the key properties of N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine?
N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine has a molecular weight of 284.36 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,5-dimethylphenyl)methyl]-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 61218332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).