(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride

C14H20Cl3NO — CID 18655230

IUPAC(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride
SMILESC=CCN(C)[C@](C)(CO)Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C14H19Cl2NO.ClH/c1-4-7-17(3)14(2,10-18)9-11-5-6-12(15)13(16)8-11;/h4-6,8,18H,1,7,9-10H2,2-3H3;1H/t14-;/m0./s1
InChIKeyIWKTZWYHXZSPAS-UQKRIMTDSA-N
MW324.68 g/mol
LogP3.83
Rot. Bonds6

About (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride

(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride (PubChem CID 18655230) has the molecular formula C14H20Cl3NO and a molecular weight of 324.68 g/mol. Its IUPAC name is (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride.

Molecular Properties

Compound Name(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride
PubChem CID18655230
Molecular FormulaC14H20Cl3NO
Molecular Weight324.68 g/mol
Exact Mass323.06
IUPAC Name(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride
SMILESC=CCN(C)[C@](C)(CO)Cc1ccc(Cl)c(Cl)c1.Cl
InChIInChI=1S/C14H19Cl2NO.ClH/c1-4-7-17(3)14(2,10-18)9-11-5-6-12(15)13(16)8-11;/h4-6,8,18H,1,7,9-10H2,2-3H3;1H/t14-;/m0./s1
InChIKeyIWKTZWYHXZSPAS-UQKRIMTDSA-N
XLogP3.83
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-Dichlorophenyl)-3-[(dimethylamino)methyl]cyclohexan-1-ol
CID 58954830
Cericlamine
CID 131074
1-Propanol, 2-(3,4-dichlorobenzylamino)-2-methyl-
CID 99360
(1S,2S)-2-(4-benzyl-3,6-dihydro-2H-pyridin-1-yl)-1-(3,4-dichlorophenyl)propan-1-ol
CID 66572510
2-[(3R)-3-(3,4-dichlorophenyl)-2,3,4,7-tetrahydroazepin-1-yl]ethanol
CID 71541096
(3R)-3-(3,4-dichlorophenyl)-1-(2-methoxyethyl)-2,3,4,7-tetrahydroazepine
CID 71541097
(1S,2S)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683344
(1S,2S)-2-(tert-butylamino)-1-(3,4-dichlorophenyl)propan-1-ol
CID 90683346
(1R,2R)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683349
2-[(3,4-Dichlorobenzyl)(propyl)amino]ethanol
CID 782989
(1R,2S)-1-(3,4-dichlorophenyl)-2-(2-methylbutan-2-ylamino)propan-1-ol
CID 90683345
2-[(3,4-Dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 783950

Frequently Asked Questions

What is the IUPAC name of (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride?
The IUPAC name of (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride (CID 18655230) is (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride.
What is the SMILES notation for (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride?
The canonical SMILES for (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride is C=CCN(C)[C@](C)(CO)Cc1ccc(Cl)c(Cl)c1.Cl.
What is the InChIKey of (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride?
The InChIKey is IWKTZWYHXZSPAS-UQKRIMTDSA-N. The full InChI is InChI=1S/C14H19Cl2NO.ClH/c1-4-7-17(3)14(2,10-18)9-11-5-6-12(15)13(16)8-11;/h4-6,8,18H,1,7,9-10H2,2-3H3;1H/t14-;/m0./s1.
What are the key properties of (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride?
(2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride has a molecular weight of 324.68 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-(3,4-dichlorophenyl)-2-methyl-2-[methyl(prop-2-enyl)amino]propan-1-ol;hydrochloride is sourced from PubChem (CID 18655230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).