(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine

C12H18N2O2 — CID 28833402

IUPAC(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-9(2)10(3)13-8-11-4-6-12(7-5-11)14(15)16/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/s1
InChIKeyAZBQFIVFQRAJKN-JTQLQIEISA-N
MW222.29 g/mol
LogP2.73
Rot. Bonds5

About (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine

(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine (PubChem CID 28833402) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine.

Molecular Properties

Compound Name(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
PubChem CID28833402
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine
SMILESCC(C)[C@H](C)NCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O2/c1-9(2)10(3)13-8-11-4-6-12(7-5-11)14(15)16/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/s1
InChIKeyAZBQFIVFQRAJKN-JTQLQIEISA-N
XLogP2.73
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 52.73
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

2,6-dimethyl-N-[(4-nitrophenyl)methyl]heptan-4-amine
CID 63450301
2-[(4-nitrophenyl)methylamino]propanamide
CID 43402378
4,4,4-trifluoro-N-[(4-nitrophenyl)methyl]butan-2-amine
CID 103901295
methyl 4-methyl-3-[(4-nitrophenyl)methylamino]pentanoate
CID 23067147
(2R)-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 40727263
2-(3-methylbutan-2-ylamino)-1-(4-nitrophenyl)ethanol
CID 81344643
N-ethyl-2-[(4-nitrophenyl)methylamino]propanamide
CID 43400092
(1R)-1-cyclohexyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 81384909
N-[(4-methoxyphenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 43297287
(1R)-1-(4-methoxyphenyl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 81367242
1-(5-methylthiophen-2-yl)-N-[(4-nitrophenyl)methyl]ethanamine
CID 60875775
2-[(4-nitrophenyl)methylamino]-N-propan-2-ylacetamide
CID 43399991

Frequently Asked Questions

What is the IUPAC name of (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine?
The IUPAC name of (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine (CID 28833402) is (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine.
What is the SMILES notation for (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine?
The canonical SMILES for (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine is CC(C)[C@H](C)NCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine?
The InChIKey is AZBQFIVFQRAJKN-JTQLQIEISA-N. The full InChI is InChI=1S/C12H18N2O2/c1-9(2)10(3)13-8-11-4-6-12(7-5-11)14(15)16/h4-7,9-10,13H,8H2,1-3H3/t10-/m0/s1.
What are the key properties of (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine?
(2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine has a molecular weight of 222.29 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-methyl-N-[(4-nitrophenyl)methyl]butan-2-amine is sourced from PubChem (CID 28833402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).