N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine

C16H18N2O2 — CID 10801994

IUPACN-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-17(13-15-5-3-2-4-6-15)12-11-14-7-9-16(10-8-14)18(19)20/h2-10H,11-13H2,1H3
InChIKeyLTCOWAVCGMSOPV-UHFFFAOYSA-N
MW270.33 g/mol
LogP3.27
Rot. Bonds6

About N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine

N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine (PubChem CID 10801994) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine
PubChem CID10801994
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC NameN-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine
SMILESCN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1
InChIInChI=1S/C16H18N2O2/c1-17(13-15-5-3-2-4-6-15)12-11-14-7-9-16(10-8-14)18(19)20/h2-10H,11-13H2,1H3
InChIKeyLTCOWAVCGMSOPV-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
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-methyl-2-(4-nitrophenyl)ethanamine?
The IUPAC name of N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine (CID 10801994) is N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine is CN(CCc1ccc([N+](=O)[O-])cc1)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine?
The InChIKey is LTCOWAVCGMSOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-17(13-15-5-3-2-4-6-15)12-11-14-7-9-16(10-8-14)18(19)20/h2-10H,11-13H2,1H3.
What are the key properties of N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine?
N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine has a molecular weight of 270.33 g/mol, XLogP of 3.27, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-methyl-2-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 10801994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).