5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol

C13H21ClN2O — CID 114148997

IUPAC5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1c(N)cccc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,7-4-8-17)9-16-12-10(14)5-3-6-11(12)15/h3,5-6,16-17H,4,7-9,15H2,1-2H3
InChIKeyFRWIXYLHPSMRCK-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.13
Rot. Bonds6

About 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol

5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 114148997) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
PubChem CID114148997
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(CCCO)CNc1c(N)cccc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,7-4-8-17)9-16-12-10(14)5-3-6-11(12)15/h3,5-6,16-17H,4,7-9,15H2,1-2H3
InChIKeyFRWIXYLHPSMRCK-UHFFFAOYSA-N
XLogP3.13
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.78
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol (CID 114148997) is 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol is CC(C)(CCCO)CNc1c(N)cccc1Cl.
What is the InChIKey of 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is FRWIXYLHPSMRCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,7-4-8-17)9-16-12-10(14)5-3-6-11(12)15/h3,5-6,16-17H,4,7-9,15H2,1-2H3.
What are the key properties of 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 256.78 g/mol, XLogP of 3.13, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114148997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).