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

Name: (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

C₁₁H₁₅Cl₄NO — CID 171243899

Data last refreshed: 2026-04-15 (MolForge compound catalog, from PubChem)

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

SMILESCC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl

InChIInChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1

InChIKeyUYODSVMLHNGUEK-HNCPQSOCSA-N

MW319.06 g/mol

LogP4.09

Rot. Bonds3

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

(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (PubChem CID 171243899) has the molecular formula C₁₁H₁₅Cl₄NO and a molecular weight of 319.06 g/mol. Its IUPAC name is (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name	(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
PubChem CID	171243899
Molecular Formula	C₁₁H₁₅Cl₄NO
Molecular Weight	319.06 g/mol
Exact Mass	316.99
IUPAC Name	(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride
SMILES	CC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl
InChI	InChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1
InChIKey	UYODSVMLHNGUEK-HNCPQSOCSA-N
XLogP	4.09
TPSA	46.25 Å²
H-Bond Donors	2
H-Bond Acceptors	2
Rotatable Bonds	3
Heavy Atoms	17
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	319.06
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?

The IUPAC name of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride (CID 171243899) is (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride.

What is the SMILES notation for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?

The canonical SMILES for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is CC(C)(CO)[C@H](N)c1c(Cl)ccc(Cl)c1Cl.Cl.

What is the InChIKey of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?

The InChIKey is UYODSVMLHNGUEK-HNCPQSOCSA-N. The full InChI is InChI=1S/C11H14Cl3NO.ClH/c1-11(2,5-16)10(15)8-6(12)3-4-7(13)9(8)14;/h3-4,10,16H,5,15H2,1-2H3;1H/t10-;/m1./s1.

What are the key properties of (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride?

(3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride has a molecular weight of 319.06 g/mol, XLogP of 4.09, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-amino-2,2-dimethyl-3-(2,3,6-trichlorophenyl)propan-1-ol;hydrochloride is sourced from PubChem (CID 171243899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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Sources

PubChem CID 171243899 — identifiers, structure, computed properties (public domain)

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