3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol

C13H21ClN2O — CID 114176714

IUPAC3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1c(N)cccc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)11(7-8-17)16-12-9(14)5-4-6-10(12)15/h4-6,11,16-17H,7-8,15H2,1-3H3
InChIKeyWYNZQSSMLOWUTQ-UHFFFAOYSA-N
MW256.78 g/mol
LogP3.13
Rot. Bonds4

About 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol

3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol (PubChem CID 114176714) has the molecular formula C13H21ClN2O and a molecular weight of 256.78 g/mol. Its IUPAC name is 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
PubChem CID114176714
Molecular FormulaC13H21ClN2O
Molecular Weight256.78 g/mol
Exact Mass256.13
IUPAC Name3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)Nc1c(N)cccc1Cl
InChIInChI=1S/C13H21ClN2O/c1-13(2,3)11(7-8-17)16-12-9(14)5-4-6-10(12)15/h4-6,11,16-17H,7-8,15H2,1-3H3
InChIKeyWYNZQSSMLOWUTQ-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': 'anil_NH_alk_D(2)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-(2-aminoanilino)-4,4-dimethylpentan-1-ol
CID 106348387
3-(2-amino-4-chloroanilino)-4,4-dimethylpentan-1-ol
CID 106348362
N-(2-amino-6-chlorophenyl)-3,3-dimethylbutanamide
CID 62083909
3-chloro-2-N-(2,3,3-trimethylbutyl)benzene-1,2-diamine
CID 83142997
4-(2-amino-6-chloroanilino)butan-2-ol
CID 64927863
3-(2-amino-6-chloroanilino)-2-methylpropane-1,2-diol
CID 66169895
5-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol
CID 114148997
3-[(2,3-dichlorophenyl)methylamino]-4,4-dimethylpentan-1-ol
CID 107093336
3-[(4,6-dichloro-1,3,5-triazin-2-yl)amino]-4,4-dimethylpentan-1-ol
CID 106352606
3-chloro-2-N-(2-methylbutan-2-yl)benzene-1,2-diamine
CID 29066258
methyl 2-(2-amino-6-chloroanilino)propanoate
CID 61499348
3-chloro-2-N-(1-pyridin-4-ylethyl)benzene-1,2-diamine
CID 43524029

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol (CID 114176714) is 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)Nc1c(N)cccc1Cl.
What is the InChIKey of 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
The InChIKey is WYNZQSSMLOWUTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O/c1-13(2,3)11(7-8-17)16-12-9(14)5-4-6-10(12)15/h4-6,11,16-17H,7-8,15H2,1-3H3.
What are the key properties of 3-(2-amino-6-chloroanilino)-4,4-dimethylpentan-1-ol?
3-(2-amino-6-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-6-chloroanilino)-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 114176714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).