N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine

C16H18N2O2 — CID 782760

IUPACN-benzyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-2-17(12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)18(19)20/h3-11H,2,12-13H2,1H3
InChIKeyLKWNUXWELUKOGM-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.62
Rot. Bonds6

About N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine

N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine (PubChem CID 782760) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound NameN-benzyl-N-[(4-nitrophenyl)methyl]ethanamine
PubChem CID782760
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-benzyl-N-[(4-nitrophenyl)methyl]ethanamine
SMILESCCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2/c1-2-17(12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)18(19)20/h3-11H,2,12-13H2,1H3
InChIKeyLKWNUXWELUKOGM-UHFFFAOYSA-N
XLogP3.62
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 53.62
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine?
The IUPAC name of N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine (CID 782760) is N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine?
The canonical SMILES for N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine is CCN(Cc1ccccc1)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine?
The InChIKey is LKWNUXWELUKOGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-2-17(12-14-6-4-3-5-7-14)13-15-8-10-16(11-9-15)18(19)20/h3-11H,2,12-13H2,1H3.
What are the key properties of N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine?
N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine has a molecular weight of 270.33 g/mol, XLogP of 3.62, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 782760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).