3-(3-methyl-2-nitroanilino)butan-1-ol

C11H16N2O3 — CID 102605197

IUPAC3-(3-methyl-2-nitroanilino)butan-1-ol
SMILESCc1cccc(NC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-8-4-3-5-10(11(8)13(15)16)12-9(2)6-7-14/h3-5,9,12,14H,6-7H2,1-2H3
InChIKeyIHNWXUJSFZBAFQ-UHFFFAOYSA-N
MW224.26 g/mol
LogP2.09
Rot. Bonds5

About 3-(3-methyl-2-nitroanilino)butan-1-ol

3-(3-methyl-2-nitroanilino)butan-1-ol (PubChem CID 102605197) has the molecular formula C11H16N2O3 and a molecular weight of 224.26 g/mol. Its IUPAC name is 3-(3-methyl-2-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name3-(3-methyl-2-nitroanilino)butan-1-ol
PubChem CID102605197
Molecular FormulaC11H16N2O3
Molecular Weight224.26 g/mol
Exact Mass224.12
IUPAC Name3-(3-methyl-2-nitroanilino)butan-1-ol
SMILESCc1cccc(NC(C)CCO)c1[N+](=O)[O-]
InChIInChI=1S/C11H16N2O3/c1-8-4-3-5-10(11(8)13(15)16)12-9(2)6-7-14/h3-5,9,12,14H,6-7H2,1-2H3
InChIKeyIHNWXUJSFZBAFQ-UHFFFAOYSA-N
XLogP2.09
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
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'}

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Related Compounds

3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
1-N-methyl-3-N-(5-methylhexan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80839098
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
N-(4-hydroxy-2-methylbutyl)-3-methyl-2-nitrobenzamide
CID 66108848
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
3-chloro-N-hexan-2-yl-2-nitroaniline
CID 104835882
3-hydrazinyl-N-(6-methylheptan-2-yl)-2-nitroaniline
CID 80897164

Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-2-nitroanilino)butan-1-ol?
The IUPAC name of 3-(3-methyl-2-nitroanilino)butan-1-ol (CID 102605197) is 3-(3-methyl-2-nitroanilino)butan-1-ol.
What is the SMILES notation for 3-(3-methyl-2-nitroanilino)butan-1-ol?
The canonical SMILES for 3-(3-methyl-2-nitroanilino)butan-1-ol is Cc1cccc(NC(C)CCO)c1[N+](=O)[O-].
What is the InChIKey of 3-(3-methyl-2-nitroanilino)butan-1-ol?
The InChIKey is IHNWXUJSFZBAFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3/c1-8-4-3-5-10(11(8)13(15)16)12-9(2)6-7-14/h3-5,9,12,14H,6-7H2,1-2H3.
What are the key properties of 3-(3-methyl-2-nitroanilino)butan-1-ol?
3-(3-methyl-2-nitroanilino)butan-1-ol has a molecular weight of 224.26 g/mol, XLogP of 2.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-2-nitroanilino)butan-1-ol is sourced from PubChem (CID 102605197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).