4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol

C14H22N2O3 — CID 106145258

IUPAC4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
SMILESCc1ccc(NCC(C)(C)CCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11-5-6-12(9-13(11)16(18)19)15-10-14(2,3)7-4-8-17/h5-6,9,15,17H,4,7-8,10H2,1-3H3
InChIKeyXVKGTDRDWHXNRY-UHFFFAOYSA-N
MW266.34 g/mol
LogP3.11
Rot. Bonds7

About 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol

4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol (PubChem CID 106145258) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol.

Molecular Properties

Compound Name4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
PubChem CID106145258
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol
SMILESCc1ccc(NCC(C)(C)CCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O3/c1-11-5-6-12(9-13(11)16(18)19)15-10-14(2,3)7-4-8-17/h5-6,9,15,17H,4,7-8,10H2,1-3H3
InChIKeyXVKGTDRDWHXNRY-UHFFFAOYSA-N
XLogP3.11
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
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

4-(3-amino-4-nitroanilino)-3,3-dimethylbutan-1-ol
CID 106148897
5-(4-amino-3-methylanilino)-4,4-dimethylpentan-1-ol
CID 106141231
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
2,4-dimethyl-1-(4-methyl-3-nitroanilino)pentan-2-ol
CID 66178811
2,2-difluoro-N'-(4-methyl-3-nitrophenyl)propane-1,3-diamine
CID 114384276
4-methyl-N-(2-methyl-2-phenylpropyl)-3-nitroaniline
CID 63540997
3-(4-bromo-3-nitroanilino)-2,2-dimethylpropan-1-ol
CID 81410959
N-(4-hydroxy-2,2-dimethylbutyl)-4-methyl-3-nitrobenzamide
CID 103772472
3-(4-methyl-3-nitroanilino)propane-1,2-diol
CID 66176067
2-[1-[(4-methyl-3-nitroanilino)methyl]cyclopropyl]ethanol
CID 114757146
4-methyl-3-nitro-N-[(2,2,3,3-tetramethylcyclopropyl)methyl]aniline
CID 79362731
4,4-dimethyl-5-[(4-methyl-3-nitro-2-pyridinyl)amino]pentan-1-ol
CID 103895848

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol?
The IUPAC name of 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol (CID 106145258) is 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol.
What is the SMILES notation for 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol?
The canonical SMILES for 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol is Cc1ccc(NCC(C)(C)CCCO)cc1[N+](=O)[O-].
What is the InChIKey of 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol?
The InChIKey is XVKGTDRDWHXNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-11-5-6-12(9-13(11)16(18)19)15-10-14(2,3)7-4-8-17/h5-6,9,15,17H,4,7-8,10H2,1-3H3.
What are the key properties of 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol?
4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol has a molecular weight of 266.34 g/mol, XLogP of 3.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-5-(4-methyl-3-nitroanilino)pentan-1-ol is sourced from PubChem (CID 106145258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).