1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol

C12H16Cl3NO — CID 83925195

IUPAC1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol
SMILESCCC(CC(O)CN)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,17H,2,5-6,16H2,1H3
InChIKeyJOQLCJDDZTWNLC-UHFFFAOYSA-N
MW296.62 g/mol
LogP3.85
Rot. Bonds5

About 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol

1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol (PubChem CID 83925195) has the molecular formula C12H16Cl3NO and a molecular weight of 296.62 g/mol. Its IUPAC name is 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol.

Molecular Properties

Compound Name1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol
PubChem CID83925195
Molecular FormulaC12H16Cl3NO
Molecular Weight296.62 g/mol
Exact Mass295.03
IUPAC Name1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol
SMILESCCC(CC(O)CN)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C12H16Cl3NO/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,17H,2,5-6,16H2,1H3
InChIKeyJOQLCJDDZTWNLC-UHFFFAOYSA-N
XLogP3.85
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.62
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

4-(2,3,6-trichlorophenyl)hexane-1,2-diol
CID 83925200
2-(aminomethyl)-4-(2,3,6-trichlorophenyl)hexanoic acid
CID 69268494
1-amino-4-(3,5-dichlorophenyl)hexan-2-ol
CID 83924872
1-amino-4-(2-chloro-4-methoxyphenyl)hexan-2-ol
CID 83942504
1-amino-4-(3,5-dichloro-4-methoxyphenyl)hexan-2-ol
CID 83928692
1-amino-4-(4-fluorophenyl)hexan-2-ol
CID 83930990
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
1-amino-4-(4-ethylsulfonylphenyl)hexan-2-ol
CID 83927251
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
1-amino-4-(5-chloro-2-ethoxyphenyl)hexan-2-ol
CID 83933326
(1S,2R)-1-amino-1-(2,3,6-trichlorophenyl)pentan-2-ol
CID 171270454
1-amino-4-(3,4-dimethoxyphenyl)hexan-2-ol
CID 83928885

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol?
The IUPAC name of 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol (CID 83925195) is 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol.
What is the SMILES notation for 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol?
The canonical SMILES for 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol is CCC(CC(O)CN)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol?
The InChIKey is JOQLCJDDZTWNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl3NO/c1-2-7(5-8(17)6-16)11-9(13)3-4-10(14)12(11)15/h3-4,7-8,17H,2,5-6,16H2,1H3.
What are the key properties of 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol?
1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol has a molecular weight of 296.62 g/mol, XLogP of 3.85, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(2,3,6-trichlorophenyl)hexan-2-ol is sourced from PubChem (CID 83925195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).