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

C12H18N2O3 — CID 102605253

IUPAC1-(3-methyl-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-11-6-4-5-9(2)12(11)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3
InChIKeyVWVATYIVYTWPBT-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.48
Rot. Bonds6

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

1-(3-methyl-2-nitroanilino)pentan-3-ol (PubChem CID 102605253) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 1-(3-methyl-2-nitroanilino)pentan-3-ol.

Molecular Properties

Compound Name1-(3-methyl-2-nitroanilino)pentan-3-ol
PubChem CID102605253
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name1-(3-methyl-2-nitroanilino)pentan-3-ol
SMILESCCC(O)CCNc1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-11-6-4-5-9(2)12(11)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3
InChIKeyVWVATYIVYTWPBT-UHFFFAOYSA-N
XLogP2.48
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
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-(2-methyl-6-nitroanilino)pentan-3-ol
CID 115702028
1,1-difluoro-3-(3-methyl-2-nitroanilino)propan-2-ol
CID 114093804
N-(3-methyl-2-nitrophenyl)-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 102604988
2-N,2-N-dimethyl-1-N-(3-methyl-2-nitrophenyl)propane-1,2-diamine
CID 102809456
N-(2-cyclopropylethyl)-3-methyl-2-nitroaniline
CID 102605217
N-(2,2-dimethylpropyl)-3-methyl-2-nitroaniline
CID 102605102
2-nitro-1-N,3-N-dipropylbenzene-1,3-diamine
CID 80765798
1-(5-fluoro-2-nitroanilino)pentan-3-ol
CID 113497687
3-methyl-2-nitro-N-(2-phenoxyethyl)aniline
CID 102604997
5-[3-(ethylamino)-2-nitroanilino]pentan-2-ol
CID 106138170
3-(2-hydroxybutylamino)-2-nitrobenzoic acid
CID 114093693
4-(3-methyl-2-nitroanilino)pentan-2-ol
CID 102606014

Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-2-nitroanilino)pentan-3-ol?
The IUPAC name of 1-(3-methyl-2-nitroanilino)pentan-3-ol (CID 102605253) is 1-(3-methyl-2-nitroanilino)pentan-3-ol.
What is the SMILES notation for 1-(3-methyl-2-nitroanilino)pentan-3-ol?
The canonical SMILES for 1-(3-methyl-2-nitroanilino)pentan-3-ol is CCC(O)CCNc1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3-methyl-2-nitroanilino)pentan-3-ol?
The InChIKey is VWVATYIVYTWPBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-3-10(15)7-8-13-11-6-4-5-9(2)12(11)14(16)17/h4-6,10,13,15H,3,7-8H2,1-2H3.
What are the key properties of 1-(3-methyl-2-nitroanilino)pentan-3-ol?
1-(3-methyl-2-nitroanilino)pentan-3-ol has a molecular weight of 238.29 g/mol, XLogP of 2.48, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-2-nitroanilino)pentan-3-ol is sourced from PubChem (CID 102605253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).