N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine

C17H20N2O2 — CID 60943582

IUPACN-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCCc1ccc(CNC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-14-7-9-15(10-8-14)12-18-13(2)16-5-4-6-17(11-16)19(20)21/h4-11,13,18H,3,12H2,1-2H3
InChIKeyLTQIJWUEMYJUGB-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.01
Rot. Bonds6

About N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine

N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine (PubChem CID 60943582) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
PubChem CID60943582
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
SMILESCCc1ccc(CNC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N2O2/c1-3-14-7-9-15(10-8-14)12-18-13(2)16-5-4-6-17(11-16)19(20)21/h4-11,13,18H,3,12H2,1-2H3
InChIKeyLTQIJWUEMYJUGB-UHFFFAOYSA-N
XLogP4.01
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 ≤ 54.01
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-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43183259
N-[(3-methylphenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 43204431
N-[(3-bromo-4-chlorophenyl)methyl]-1-(3-nitrophenyl)ethanamine
CID 83232262
N-[(1R)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608665
N-[(1S)-1-(3-nitrophenyl)ethyl]propan-1-amine
CID 28608661
(1R)-1-(3-chlorophenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 28649765
N-[1-(3-nitrophenyl)ethyl]butan-1-amine
CID 43180605
(1S)-N-[(4-ethylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81361545
(1R)-N-[(4-ethylphenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 81364360
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

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The IUPAC name of N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine (CID 60943582) is N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine is CCc1ccc(CNC(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
The InChIKey is LTQIJWUEMYJUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-14-7-9-15(10-8-14)12-18-13(2)16-5-4-6-17(11-16)19(20)21/h4-11,13,18H,3,12H2,1-2H3.
What are the key properties of N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine?
N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine has a molecular weight of 284.36 g/mol, XLogP of 4.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-ethylphenyl)methyl]-1-(3-nitrophenyl)ethanamine is sourced from PubChem (CID 60943582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).