3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol

C12H18N2O3 — CID 115886083

IUPAC3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
SMILESCc1cc(NC(C)(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-8-10(4-5-11(9)14(16)17)13-12(2,3)6-7-15/h4-5,8,13,15H,6-7H2,1-3H3
InChIKeySSMRABDKVHHTBO-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.48
Rot. Bonds5

About 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol

3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol (PubChem CID 115886083) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
PubChem CID115886083
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol
SMILESCc1cc(NC(C)(C)CCO)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-9-8-10(4-5-11(9)14(16)17)13-12(2,3)6-7-15/h4-5,8,13,15H,6-7H2,1-3H3
InChIKeySSMRABDKVHHTBO-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.48
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'}

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Related Compounds

1-(1-hydroxy-3-methylpentan-3-yl)-3-(3-methyl-4-nitrophenyl)urea
CID 91648756
2,2,3-trimethyl-3-(3-methyl-4-nitroanilino)butanoic acid
CID 65266332
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
2-(tert-butylamino)-N-(3-methyl-4-nitrophenyl)acetamide
CID 79257620
N,N'-bis(3-methyl-4-nitrophenyl)propane-1,3-diamine
CID 58611252
1-tert-butyl-3-(3-methyl-4-nitrophenyl)urea
CID 113224570
3-(4-bromo-2-nitroanilino)-3-methylbutan-1-ol
CID 113251660
3-methyl-3-[(4-nitro-2,1,3-benzoxadiazol-7-yl)amino]butan-1-ol
CID 115681085
2-cyclopropyl-2-N-(3-methyl-4-nitrophenyl)propane-1,2-diamine
CID 115308242
3-methyl-4-nitro-N-prop-2-ynylaniline
CID 62140888
N-(2-chloroprop-2-enyl)-3-methyl-4-nitroaniline
CID 115637284
(2S)-2-hydroxy-2-methyl-N-(3-methyl-4-nitrophenyl)butanamide
CID 58773677

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol?
The IUPAC name of 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol (CID 115886083) is 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol.
What is the SMILES notation for 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol?
The canonical SMILES for 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol is Cc1cc(NC(C)(C)CCO)ccc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol?
The InChIKey is SSMRABDKVHHTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-9-8-10(4-5-11(9)14(16)17)13-12(2,3)6-7-15/h4-5,8,13,15H,6-7H2,1-3H3.
What are the key properties of 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol?
3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.48, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3-(3-methyl-4-nitroanilino)butan-1-ol is sourced from PubChem (CID 115886083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).