4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline

C17H20N2O2 — CID 43230062

IUPAC4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-3-13(2)14-8-10-16(11-9-14)18-12-15-6-4-5-7-17(15)19(20)21/h4-11,13,18H,3,12H2,1-2H3
InChIKeyRRBUHQLOYXAJKO-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.72
Rot. Bonds6

About 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline

4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline (PubChem CID 43230062) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
PubChem CID43230062
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline
SMILESCCC(C)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H20N2O2/c1-3-13(2)14-8-10-16(11-9-14)18-12-15-6-4-5-7-17(15)19(20)21/h4-11,13,18H,3,12H2,1-2H3
InChIKeyRRBUHQLOYXAJKO-UHFFFAOYSA-N
XLogP4.72
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 ≤ 54.72
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

4-bromo-N-[(2-nitrophenyl)methyl]aniline
CID 872001
4-methylsulfanyl-N-[(2-nitrophenyl)methyl]aniline
CID 28573211
4-ethyl-3-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 78883010
2-ethyl-N-[(2-nitrophenyl)methyl]aniline
CID 28583356
N-[(2-nitrophenyl)methyl]pentan-3-amine
CID 28566580
propyl 4-[(2-nitrophenyl)methylamino]benzoate
CID 78822749
1-(4-ethylphenyl)-N-[(2-nitrophenyl)methyl]ethanamine
CID 43223746
4-[(2S)-butan-2-yl]-N-[(Z)-(2-nitrophenyl)methylideneamino]benzenesulfonamide
CID 27519609
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
3,4,5-trifluoro-N-[(2-nitrophenyl)methyl]aniline
CID 62811341
N-[4-[(2R)-butan-2-yl]phenyl]-2-methyl-3-nitrobenzamide
CID 1083362
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289

Frequently Asked Questions

What is the IUPAC name of 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline?
The IUPAC name of 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline (CID 43230062) is 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline?
The canonical SMILES for 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline is CCC(C)c1ccc(NCc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline?
The InChIKey is RRBUHQLOYXAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-3-13(2)14-8-10-16(11-9-14)18-12-15-6-4-5-7-17(15)19(20)21/h4-11,13,18H,3,12H2,1-2H3.
What are the key properties of 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline?
4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline has a molecular weight of 284.36 g/mol, XLogP of 4.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butan-2-yl-N-[(2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 43230062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).