4-(3-methyl-2-nitroanilino)pentan-2-ol

C12H18N2O3 — CID 102606014

IUPAC4-(3-methyl-2-nitroanilino)pentan-2-ol
SMILESCc1cccc(NC(C)CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-8-5-4-6-11(12(8)14(16)17)13-9(2)7-10(3)15/h4-6,9-10,13,15H,7H2,1-3H3
InChIKeyJJRSKEWSYJZCRL-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.47
Rot. Bonds5

About 4-(3-methyl-2-nitroanilino)pentan-2-ol

4-(3-methyl-2-nitroanilino)pentan-2-ol (PubChem CID 102606014) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 4-(3-methyl-2-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name4-(3-methyl-2-nitroanilino)pentan-2-ol
PubChem CID102606014
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name4-(3-methyl-2-nitroanilino)pentan-2-ol
SMILESCc1cccc(NC(C)CC(C)O)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-8-5-4-6-11(12(8)14(16)17)13-9(2)7-10(3)15/h4-6,9-10,13,15H,7H2,1-3H3
InChIKeyJJRSKEWSYJZCRL-UHFFFAOYSA-N
XLogP2.47
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 ≤ 52.47
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-methyl-2-nitroanilino)butan-1-ol
CID 102605197
3-methyl-N-(3-methylbutan-2-yl)-2-nitroaniline
CID 102604991
3-(3-methyl-2-nitroanilino)-2-methylsulfanylbutan-1-ol
CID 102605201
3-N-(4-methylpentan-2-yl)-2-nitrobenzene-1,3-diamine
CID 80782613
2-(3-fluoro-2-nitroanilino)propan-1-ol
CID 60789950
3-methyl-N-[1-(5-methylfuran-2-yl)ethyl]-2-nitroaniline
CID 102605008
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
1-(3-methyl-2-nitroanilino)pentan-3-ol
CID 102605253
3-(3-fluoro-2-nitroanilino)butan-1-ol
CID 79003358
4-methoxy-2-(3-methyl-2-nitroanilino)butanoic acid
CID 114041438
N-[1-(4-methoxyphenyl)ethyl]-3-methyl-2-nitroaniline
CID 102605128

Frequently Asked Questions

What is the IUPAC name of 4-(3-methyl-2-nitroanilino)pentan-2-ol?
The IUPAC name of 4-(3-methyl-2-nitroanilino)pentan-2-ol (CID 102606014) is 4-(3-methyl-2-nitroanilino)pentan-2-ol.
What is the SMILES notation for 4-(3-methyl-2-nitroanilino)pentan-2-ol?
The canonical SMILES for 4-(3-methyl-2-nitroanilino)pentan-2-ol is Cc1cccc(NC(C)CC(C)O)c1[N+](=O)[O-].
What is the InChIKey of 4-(3-methyl-2-nitroanilino)pentan-2-ol?
The InChIKey is JJRSKEWSYJZCRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8-5-4-6-11(12(8)14(16)17)13-9(2)7-10(3)15/h4-6,9-10,13,15H,7H2,1-3H3.
What are the key properties of 4-(3-methyl-2-nitroanilino)pentan-2-ol?
4-(3-methyl-2-nitroanilino)pentan-2-ol has a molecular weight of 238.29 g/mol, XLogP of 2.47, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methyl-2-nitroanilino)pentan-2-ol is sourced from PubChem (CID 102606014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).