2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline

C17H20N2O2 — CID 104757432

IUPAC2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(C)Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-12-9-13(2)17(19(20)21)11-16(12)18-14(3)10-15-7-5-4-6-8-15/h4-9,11,14,18H,10H2,1-3H3
InChIKeyKBEKUVNBPFIECA-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.25
Rot. Bonds5

About 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline

2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline (PubChem CID 104757432) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline.

Molecular Properties

Compound Name2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
PubChem CID104757432
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline
SMILESCc1cc(C)c([N+](=O)[O-])cc1NC(C)Cc1ccccc1
InChIInChI=1S/C17H20N2O2/c1-12-9-13(2)17(19(20)21)11-16(12)18-14(3)10-15-7-5-4-6-8-15/h4-9,11,14,18H,10H2,1-3H3
InChIKeyKBEKUVNBPFIECA-UHFFFAOYSA-N
XLogP4.25
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.25
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

5-methyl-3-nitro-N-(1-phenylpropan-2-yl)pyridin-2-amine
CID 66279610
1-N-methyl-2-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810799
N-[1-(4-fluorophenyl)propan-2-yl]-4-methyl-2-nitroaniline
CID 63541846
2-bromo-N-butan-2-yl-4-methyl-5-nitroaniline
CID 104815090
1-N-methyl-5-nitro-3-N-(1-phenylpropan-2-yl)benzene-1,3-diamine
CID 80810374
3-(4-methyl-2-nitroanilino)-1-phenylbutan-2-ol
CID 133400193
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
3-fluoro-5-nitro-N-(1-phenylpropan-2-yl)aniline
CID 63011782
6-N-methyl-5-nitro-4-N-(1-phenylpropan-2-yl)pyrimidine-4,6-diamine
CID 80811228
2,4-dimethyl-5-nitro-N-(pyridin-3-ylmethyl)aniline
CID 104757609
4-[1-(3-fluorophenyl)propan-2-ylamino]-3-nitrophenol
CID 114829151
4-[2-(4-fluoro-2-nitroanilino)propyl]phenol
CID 115494070

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline?
The IUPAC name of 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline (CID 104757432) is 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline.
What is the SMILES notation for 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline?
The canonical SMILES for 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline is Cc1cc(C)c([N+](=O)[O-])cc1NC(C)Cc1ccccc1.
What is the InChIKey of 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline?
The InChIKey is KBEKUVNBPFIECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12-9-13(2)17(19(20)21)11-16(12)18-14(3)10-15-7-5-4-6-8-15/h4-9,11,14,18H,10H2,1-3H3.
What are the key properties of 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline?
2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline has a molecular weight of 284.36 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-nitro-N-(1-phenylpropan-2-yl)aniline is sourced from PubChem (CID 104757432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).