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

C14H22N2O3 — CID 66178811

IUPAC2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
SMILESCc1ccc(NCC(C)(O)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-10(2)8-14(4,17)9-15-12-6-5-11(3)13(7-12)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3
InChIKeyBUGHPLRMMWSJGT-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.11
Rot. Bonds6

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

2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol (PubChem CID 66178811) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol.

Molecular Properties

Compound Name2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
PubChem CID66178811
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
SMILESCc1ccc(NCC(C)(O)CC(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-10(2)8-14(4,17)9-15-12-6-5-11(3)13(7-12)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3
InChIKeyBUGHPLRMMWSJGT-UHFFFAOYSA-N
XLogP3.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 53.11
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

2,4-dimethyl-1-[(4-methyl-3-nitrophenyl)methylamino]pentan-2-ol
CID 66179326
2,4-dimethyl-1-[(6-methyl-3-nitro-2-pyridinyl)amino]pentan-2-ol
CID 81139120
(2R)-2-methyl-1-(3-methyl-4-nitroanilino)-3-methylsulfanylpropan-2-ol
CID 96528599
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
CID 106145258
2-methyl-3-(4-methyl-3-nitroanilino)propanoic acid
CID 62912626
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-methyl-3-(4-nitro-3-propan-2-yloxyanilino)propane-1,2-diol
CID 83013404
1-(3-amino-4-nitroanilino)-2-methylbutan-2-ol
CID 106749390
4-methyl-N-(4-methyl-3-nitrophenyl)pentanamide
CID 39753327

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol?
The IUPAC name of 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol (CID 66178811) is 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol.
What is the SMILES notation for 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol?
The canonical SMILES for 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol is Cc1ccc(NCC(C)(O)CC(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol?
The InChIKey is BUGHPLRMMWSJGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-10(2)8-14(4,17)9-15-12-6-5-11(3)13(7-12)16(18)19/h5-7,10,15,17H,8-9H2,1-4H3.
What are the key properties of 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol?
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol has a molecular weight of 266.34 g/mol, XLogP of 3.11, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol is sourced from PubChem (CID 66178811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).