5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol

C13H19ClN2O3 — CID 106145088

IUPAC5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-13(2,7-4-8-17)9-15-11-6-3-5-10(14)12(11)16(18)19/h3,5-6,15,17H,4,7-9H2,1-2H3
InChIKeyJDUQTSKYDVZMHO-UHFFFAOYSA-N
MW286.76 g/mol
LogP3.46
Rot. Bonds7

About 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol

5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106145088) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106145088
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C13H19ClN2O3/c1-13(2,7-4-8-17)9-15-11-6-3-5-10(14)12(11)16(18)19/h3,5-6,15,17H,4,7-9H2,1-2H3
InChIKeyJDUQTSKYDVZMHO-UHFFFAOYSA-N
XLogP3.46
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 53.46
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

methyl 3-(3-chloro-2-nitroanilino)-2,2-dimethylpropanoate
CID 114283852
1-N-(3-chloro-2-nitrophenyl)-2-ethylbutane-1,2-diamine
CID 113459378
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
CID 104835754
3-[2-(3-chloro-2-nitroanilino)ethylsulfanyl]propan-1-ol
CID 113464426
5-(5-chloro-2-methyl-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106145084
1-(3-chloro-2-nitroanilino)propan-2-ol
CID 104835712
2-(3-chloro-2-nitroanilino)-2-(hydroxymethyl)propane-1,3-diol
CID 107849238
3-(3-chloro-2-nitroanilino)-2,3-dimethylbutan-2-ol
CID 106185650
N'-(3-chloro-2-nitrophenyl)butane-1,4-diamine
CID 104835525
3-chloro-N-(3-methyl-2-propan-2-ylbutyl)-2-nitroaniline
CID 102907351
5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
CID 114148997
3-(3-chloro-2-nitroanilino)-2-methylpropanoic acid
CID 104835160

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol (CID 106145088) is 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is JDUQTSKYDVZMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19ClN2O3/c1-13(2,7-4-8-17)9-15-11-6-3-5-10(14)12(11)16(18)19/h3,5-6,15,17H,4,7-9H2,1-2H3.
What are the key properties of 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol?
5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 286.76 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-chloro-2-nitroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106145088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).