3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride

C21H28ClNO3 — CID 163512898

IUPAC3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride
SMILESC=C(CN(C)C)C(O)(Cc1ccc(OC)cc1)c1ccc(OC)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-16(15-22(2)3)21(23,18-8-12-20(25-5)13-9-18)14-17-6-10-19(24-4)11-7-17;/h6-13,23H,1,14-15H2,2-5H3;1H
InChIKeyDEEPSEKAUPPTCG-UHFFFAOYSA-N
MW377.91 g/mol
LogP3.67
Rot. Bonds8

About 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride

3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride (PubChem CID 163512898) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride.

Molecular Properties

Compound Name3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride
PubChem CID163512898
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride
SMILESC=C(CN(C)C)C(O)(Cc1ccc(OC)cc1)c1ccc(OC)cc1.Cl
InChIInChI=1S/C21H27NO3.ClH/c1-16(15-22(2)3)21(23,18-8-12-20(25-5)13-9-18)14-17-6-10-19(24-4)11-7-17;/h6-13,23H,1,14-15H2,2-5H3;1H
InChIKeyDEEPSEKAUPPTCG-UHFFFAOYSA-N
XLogP3.67
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-2,3-dimethylbut-3-en-2-ol
CID 79189896
1-[1,3-bis(4-methoxyphenyl)-2-[(4-methoxyphenyl)methyl]propan-2-yl]-4-methoxybenzene
CID 71248389
2-(4-methoxyphenyl)-1-(4-methylphenyl)propan-2-ol
CID 60798775
2-hydroxy-1,2-bis(4-methoxyphenyl)-3-phenylpropan-1-one
CID 12559074
1-(4-methoxyphenyl)-2-N',2-N'-dimethylpropane-2,2-diamine
CID 84748167
(2R)-2-(4-chlorophenyl)-2-[(4-methoxyphenyl)methyl]but-3-en-1-ol
CID 164675939
1,2-bis(4-methoxyphenyl)propan-2-amine
CID 63273092
(2R)-2,3-bis(4-methoxyphenyl)-2-methylpropanenitrile
CID 129389679
(3,5-diethylphenyl)-[4-(dimethylamino)phenyl]-(4-methoxyphenyl)methanol
CID 101076301
4-(4-methoxyphenyl)-3-methylhepta-1,2-dien-6-yn-4-ol
CID 139260557
3-hydroxy-4-(4-methoxyphenyl)-2,2,3-trimethylbutanenitrile
CID 79129241
2-amino-2-ethyl-N-[(4-methoxyphenyl)methyl]-N-methylbutanamide
CID 79810054

Frequently Asked Questions

What is the IUPAC name of 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride?
The IUPAC name of 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride (CID 163512898) is 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride.
What is the SMILES notation for 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride?
The canonical SMILES for 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride is C=C(CN(C)C)C(O)(Cc1ccc(OC)cc1)c1ccc(OC)cc1.Cl.
What is the InChIKey of 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride?
The InChIKey is DEEPSEKAUPPTCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3.ClH/c1-16(15-22(2)3)21(23,18-8-12-20(25-5)13-9-18)14-17-6-10-19(24-4)11-7-17;/h6-13,23H,1,14-15H2,2-5H3;1H.
What are the key properties of 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride?
3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride has a molecular weight of 377.91 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(dimethylamino)methyl]-1,2-bis(4-methoxyphenyl)but-3-en-2-ol;hydrochloride is sourced from PubChem (CID 163512898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).