N-[(4-nitrophenyl)methyl]-2-phenylethanamine

C15H16N2O2 — CID 2063806

IUPACN-[(4-nitrophenyl)methyl]-2-phenylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyLPDSUAWLUYIRIV-UHFFFAOYSA-N
MW256.31 g/mol
LogP2.93
Rot. Bonds6

About N-[(4-nitrophenyl)methyl]-2-phenylethanamine

N-[(4-nitrophenyl)methyl]-2-phenylethanamine (PubChem CID 2063806) has the molecular formula C15H16N2O2 and a molecular weight of 256.31 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-2-phenylethanamine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-2-phenylethanamine
PubChem CID2063806
Molecular FormulaC15H16N2O2
Molecular Weight256.31 g/mol
Exact Mass256.12
IUPAC NameN-[(4-nitrophenyl)methyl]-2-phenylethanamine
SMILESO=[N+]([O-])c1ccc(CNCCc2ccccc2)cc1
InChIInChI=1S/C15H16N2O2/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2
InChIKeyLPDSUAWLUYIRIV-UHFFFAOYSA-N
XLogP2.93
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.31
LogP ≤ 52.93
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

1,4-Dimethylamino-4-nitrostilbene
CID 5377793
4-Nitrostilbene
CID 639659
1,2-Bis(4-nitrophenyl)ethane
CID 69776
4-Nitrobenzylamine
CID 29147
(1S)-1-(4-Nitrophenyl)ethan-1-amine
CID 1268055
4-Amino-4'-nitrobiphenyl
CID 14593
4,4'-Dinitrostilbene, (E)-
CID 5377860
Benzene, 1,1'-methylenebis(4-nitro-
CID 15753
Phenylpropylamine derivative 3
CID 46212857
1,2,3,4-Tetrahydro-7-nitroisoquinoline
CID 6424833
3-Methyl-7-nitro-1,2,3,4-tetrahydroisoquinoline
CID 15407445
N-methyl-1-(3-nitrophenyl)methanamine
CID 409439

Frequently Asked Questions

What is the IUPAC name of N-[(4-nitrophenyl)methyl]-2-phenylethanamine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-2-phenylethanamine (CID 2063806) is N-[(4-nitrophenyl)methyl]-2-phenylethanamine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-2-phenylethanamine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-2-phenylethanamine is O=[N+]([O-])c1ccc(CNCCc2ccccc2)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-2-phenylethanamine?
The InChIKey is LPDSUAWLUYIRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2/c18-17(19)15-8-6-14(7-9-15)12-16-11-10-13-4-2-1-3-5-13/h1-9,16H,10-12H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-2-phenylethanamine?
N-[(4-nitrophenyl)methyl]-2-phenylethanamine has a molecular weight of 256.31 g/mol, XLogP of 2.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-2-phenylethanamine is sourced from PubChem (CID 2063806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).