N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine

C16H18N2O2 — CID 43204431

IUPACN-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCc1cccc(CNC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O2/c1-12-5-3-6-14(9-12)11-17-13(2)15-7-4-8-16(10-15)18(19)20/h3-10,13,17H,11H2,1-2H3
InChIKeyGNTUDXUVMRLHIE-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.75
Rot. Bonds5

About N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 43204431) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID43204431
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCc1cccc(CNC(C)c2cccc([N+](=O)[O-])c2)c1
InChIInChI=1S/C16H18N2O2/c1-12-5-3-6-14(9-12)11-17-13(2)15-7-4-8-16(10-15)18(19)20/h3-10,13,17H,11H2,1-2H3
InChIKeyGNTUDXUVMRLHIE-UHFFFAOYSA-N
XLogP3.75
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 ≤ 53.75
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-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60943582
N-[(4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
1-(3,4-dichlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 43079998
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 83232262
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
N-[(2-bromophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 60942332
2-[1-(3-nitrophenyl)ethylamino]ethanol
CID 43089007
N-[(1-methylpyrrol-2-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 62131512
N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-(3-nitrophenyl)ethanamine
CID 54903276
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769

Frequently Asked Questions

What is the IUPAC name of N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine (CID 43204431) is N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine is Cc1cccc(CNC(C)c2cccc([N+](=O)[O-])c2)c1.
What is the InChIKey of N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is GNTUDXUVMRLHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-12-5-3-6-14(9-12)11-17-13(2)15-7-4-8-16(10-15)18(19)20/h3-10,13,17H,11H2,1-2H3.
What are the key properties of N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 270.33 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 43204431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).