3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride

C9H11Cl4NO — CID 170874474

IUPAC3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl3NO.ClH/c10-5-1-2-6(11)9(12)8(5)7(13)3-4-14;/h1-2,7,14H,3-4,13H2;1H
InChIKeyHSSJYTWFENUXJC-UHFFFAOYSA-N
MW291.00 g/mol
LogP3.45
Rot. Bonds3

About 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride

3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (PubChem CID 170874474) has the molecular formula C9H11Cl4NO and a molecular weight of 291.00 g/mol. Its IUPAC name is 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
PubChem CID170874474
Molecular FormulaC9H11Cl4NO
Molecular Weight291.00 g/mol
Exact Mass288.96
IUPAC Name3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILESCl.NC(CCO)c1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C9H10Cl3NO.ClH/c10-5-1-2-6(11)9(12)8(5)7(13)3-4-14;/h1-2,7,14H,3-4,13H2;1H
InChIKeyHSSJYTWFENUXJC-UHFFFAOYSA-N
XLogP3.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.00
LogP ≤ 53.45
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

(1S)-4-methyl-1-(2,3,6-trichlorophenyl)pentan-1-amine;hydrochloride
CID 171232410
(1S)-1-(2,3,6-trichlorophenyl)propan-1-amine;hydrochloride
CID 171232376
(1R)-1-(2,3,6-trichlorophenyl)ethane-1,2-diamine
CID 130714145
2-[(1R)-1-amino-3-hydroxypropyl]-6-bromo-3-chlorophenol
CID 131117949
(3S)-3-amino-3-(2-chloro-6-fluorophenyl)propan-1-ol;hydrochloride
CID 171219710
(3S)-3-amino-3-(3,5-dichloro-4-pyridinyl)propan-1-ol;hydrochloride
CID 171224260
(3R)-3-amino-3-(2-chloro-6-methylphenyl)propan-1-ol
CID 55264930
(4S)-4-amino-4-(2,6-dichlorophenyl)butan-1-ol;hydrochloride
CID 171217462
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171243899
(3S)-3-amino-3-(2-chloro-5-fluorophenyl)propan-1-ol;hydrochloride
CID 171224218
(3S)-3-amino-2,2-difluoro-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
CID 171250631

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The IUPAC name of 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (CID 170874474) is 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.
What is the SMILES notation for 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The canonical SMILES for 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is Cl.NC(CCO)c1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
The InChIKey is HSSJYTWFENUXJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10Cl3NO.ClH/c10-5-1-2-6(11)9(12)8(5)7(13)3-4-14;/h1-2,7,14H,3-4,13H2;1H.
What are the key properties of 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?
3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 291.00 g/mol, XLogP of 3.45, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 170874474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).