3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol

C13H21ClN2O — CID 106348362

IUPAC3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)12(6-7-17)16-11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7,15H2,1-3H3
InChIKeyNPFJMROWTSSHPS-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol

3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 106348362) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol
PubChem CID106348362
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1ccc(Cl)cc1N
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)12(6-7-17)16-11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7,15H2,1-3H3
InChIKeyNPFJMROWTSSHPS-UHFFFAOYSA-N
XLogP3.13
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol (CID 106348362) is 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)Nc1ccc(Cl)cc1N.
What is the InChIKey of 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is NPFJMROWTSSHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,3)12(6-7-17)16-11-5-4-9(14)8-10(11)15/h4-5,8,12,16-17H,6-7,15H2,1-3H3.
What are the key properties of 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol?
3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol has a molecular weight of 256.78 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106348362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).