(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine

C17H20N2O2 — CID 81349422

IUPAC(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
SMILESCc1ccc([C@H](C)NCCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-13-7-9-15(10-8-13)14(2)18-12-11-16-5-3-4-6-17(16)19(20)21/h3-10,14,18H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVPKRHRHLBGBKFX-AWEZNQCLSA-N
MW284.36 g/mol
LogP3.80
Rot. Bonds6

About (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine

(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine (PubChem CID 81349422) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
PubChem CID81349422
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
SMILESCc1ccc([C@H](C)NCCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-13-7-9-15(10-8-13)14(2)18-12-11-16-5-3-4-6-17(16)19(20)21/h3-10,14,18H,11-12H2,1-2H3/t14-/m0/s1
InChIKeyVPKRHRHLBGBKFX-AWEZNQCLSA-N
XLogP3.80
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 ≤ 53.80
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

(1R)-1-(4-bromophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81356224
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
N-[2-(2-nitrophenyl)ethyl]-1-(4-pyridin-4-ylphenyl)ethanamine
CID 167788707
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
N-[2-(2-fluorophenyl)ethyl]-1-(4-methylphenyl)ethanamine
CID 43095856
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
1-N,1-N-diethyl-2-N-[2-(2-nitrophenyl)ethyl]propane-1,2-diamine
CID 63063149

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The IUPAC name of (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine (CID 81349422) is (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine.
What is the SMILES notation for (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The canonical SMILES for (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine is Cc1ccc([C@H](C)NCCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
The InChIKey is VPKRHRHLBGBKFX-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13-7-9-15(10-8-13)14(2)18-12-11-16-5-3-4-6-17(16)19(20)21/h3-10,14,18H,11-12H2,1-2H3/t14-/m0/s1.
What are the key properties of (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine?
(1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine has a molecular weight of 284.36 g/mol, XLogP of 3.80, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-methylphenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine is sourced from PubChem (CID 81349422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).