2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol

C11H16N2O3 — CID 112649289

IUPAC2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
SMILESCc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-8-4-9(12-7-11(2,3)14)6-10(5-8)13(15)16/h4-6,12,14H,7H2,1-3H3
InChIKeyGNFGYUJQAORSQU-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.09
Rot. Bonds4

About 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol

2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol (PubChem CID 112649289) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
PubChem CID112649289
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
SMILESCc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16N2O3/c1-8-4-9(12-7-11(2,3)14)6-10(5-8)13(15)16/h4-6,12,14H,7H2,1-3H3
InChIKeyGNFGYUJQAORSQU-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.26
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-3-(3-methyl-5-nitroanilino)propane-1,2-diol
CID 112649318
2-methyl-1-[3-(methylamino)-5-nitroanilino]propan-2-ol
CID 80840452
4-methoxy-2-methyl-1-(3-methyl-5-nitroanilino)butan-2-ol
CID 106254039
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
N-[(4-ethylphenyl)methyl]-3-methyl-5-nitroaniline
CID 106900069
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
4,4-dimethyl-2-[(3-methyl-5-nitroanilino)methyl]pentanoic acid
CID 107475092
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
1-methoxy-3-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649258
3-methyl-N-(2-methylbut-3-yn-2-yl)-5-nitroaniline
CID 112649252

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol?
The IUPAC name of 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol (CID 112649289) is 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol.
What is the SMILES notation for 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol?
The canonical SMILES for 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol is Cc1cc(NCC(C)(C)O)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol?
The InChIKey is GNFGYUJQAORSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-4-9(12-7-11(2,3)14)6-10(5-8)13(15)16/h4-6,12,14H,7H2,1-3H3.
What are the key properties of 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol?
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol has a molecular weight of 224.26 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol is sourced from PubChem (CID 112649289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).