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

C13H20N2O3 — CID 63076058

IUPAC4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
SMILESCc1c(NC(CO)CC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)7-11(8-16)14-12-5-4-6-13(10(12)3)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyCWBKBKVWECUXCD-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.72
Rot. Bonds6

About 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol

4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol (PubChem CID 63076058) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
PubChem CID63076058
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
SMILESCc1c(NC(CO)CC(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-9(2)7-11(8-16)14-12-5-4-6-13(10(12)3)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3
InChIKeyCWBKBKVWECUXCD-UHFFFAOYSA-N
XLogP2.72
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.72
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

2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
2-(4-iodo-2-nitroanilino)-4-methylpentan-1-ol
CID 66063908
(2S)-2-(2-nitroanilino)butan-1-ol
CID 51680957
4-[(1-hydroxy-4-methylpentan-2-yl)amino]-3-nitrobenzamide
CID 61246450
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
4-methyl-2-[2-(2-nitrophenyl)ethylamino]pentan-1-ol
CID 63062794
2-[(1-hydroxy-4-methylpentan-2-yl)amino]-5-nitrobenzonitrile
CID 60565262
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
2-[(3-bromo-4-methyl-5-nitro-2-pyridinyl)amino]-4-methylpentan-1-ol
CID 104507854

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol?
The IUPAC name of 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol (CID 63076058) is 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol.
What is the SMILES notation for 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol?
The canonical SMILES for 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol is Cc1c(NC(CO)CC(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol?
The InChIKey is CWBKBKVWECUXCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-9(2)7-11(8-16)14-12-5-4-6-13(10(12)3)15(17)18/h4-6,9,11,14,16H,7-8H2,1-3H3.
What are the key properties of 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol?
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol is sourced from PubChem (CID 63076058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).