2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline

C17H20N2O2 — CID 43719674

IUPAC2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
SMILESCc1c(NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-13(11-12-15-7-4-3-5-8-15)18-16-9-6-10-17(14(16)2)19(20)21/h3-10,13,18H,11-12H2,1-2H3
InChIKeyZRGSGYDMNMJJDN-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.34
Rot. Bonds6

About 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline

2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline (PubChem CID 43719674) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
PubChem CID43719674
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
SMILESCc1c(NC(C)CCc2ccccc2)cccc1[N+](=O)[O-]
InChIInChI=1S/C17H20N2O2/c1-13(11-12-15-7-4-3-5-8-15)18-16-9-6-10-17(14(16)2)19(20)21/h3-10,13,18H,11-12H2,1-2H3
InChIKeyZRGSGYDMNMJJDN-UHFFFAOYSA-N
XLogP4.34
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 ≤ 54.34
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-iodo-2-nitro-N-(4-phenylbutan-2-yl)aniline
CID 66065690
3-nitro-4-[[(2R)-4-phenylbutan-2-yl]amino]benzenesulfonamide
CID 7760751
N-[(2-nitrophenyl)methyl]-4-phenylbutan-2-amine
CID 43182145
N-(5-methylhexan-2-yl)-2-nitroaniline
CID 43718167
2-(2-nitrophenyl)-N-(4-phenylbutan-2-yl)acetamide
CID 51157947
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
2-nitro-N-nonan-2-ylaniline
CID 43718170
2-methyl-4-(2-methyl-3-nitroanilino)butanoic acid
CID 80539401
2-methyl-3-nitro-N-(1-pyrrolidin-2-ylpropan-2-yl)aniline
CID 79541268
(2R)-2-(2-nitrophenoxy)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 7503731

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline?
The IUPAC name of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline (CID 43719674) is 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline.
What is the SMILES notation for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline?
The canonical SMILES for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline is Cc1c(NC(C)CCc2ccccc2)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline?
The InChIKey is ZRGSGYDMNMJJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13(11-12-15-7-4-3-5-8-15)18-16-9-6-10-17(14(16)2)19(20)21/h3-10,13,18H,11-12H2,1-2H3.
What are the key properties of 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline?
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline has a molecular weight of 284.36 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline is sourced from PubChem (CID 43719674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).