[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride

C22H30ClNO2 — CID 15329

IUPAC[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
SMILESCCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H
InChIKeyQMQBBUPJKANITL-UHFFFAOYSA-N
MW375.94 g/mol
LogP4.70
Rot. Bonds8

About [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride (PubChem CID 15329) has the molecular formula C22H30ClNO2 and a molecular weight of 375.94 g/mol. Its IUPAC name is [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride.

Molecular Properties

Compound Name[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
PubChem CID15329
Molecular FormulaC22H30ClNO2
Molecular Weight375.94 g/mol
Exact Mass375.20
IUPAC Name[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
SMILESCCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.Cl
InChIInChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H
InChIKeyQMQBBUPJKANITL-UHFFFAOYSA-N
XLogP4.70
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.94
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;formaldehyde
CID 175270994
[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
CID 77439760
2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 121494079
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 11592628
[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
CID 56845867
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
[(3S)-4-(dimethylamino)-3-methyl-4-oxo-1,2-diphenylbutan-2-yl] carbamate
CID 67430934
(2S,3R)-3-deuteriooxy-N,N,2-trimethyl-3,4-diphenylbutan-1-amine
CID 87815163
6-(dimethylamino)-5-methyl-4,4-diphenylhexan-3-one;methanol;pyridine
CID 175330343
(2R,3R)-4-(dimethylamino)-3-methyl-2-phenylbutan-2-ol
CID 14962367
1-(dimethylamino)propan-2-ol;2-methoxy-2,2-diphenylacetic acid
CID 173385557
propan-2-yl 2-hydroxy-2,3-diphenylpropanoate
CID 68875154

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride?
The IUPAC name of [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride (CID 15329) is [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride.
What is the SMILES notation for [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride?
The canonical SMILES for [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride is CCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN(C)C.Cl.
What is the InChIKey of [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride?
The InChIKey is QMQBBUPJKANITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO2.ClH/c1-5-21(24)25-22(18(2)17-23(3)4,20-14-10-7-11-15-20)16-19-12-8-6-9-13-19;/h6-15,18H,5,16-17H2,1-4H3;1H.
What are the key properties of [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride?
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride has a molecular weight of 375.94 g/mol, XLogP of 4.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride is sourced from PubChem (CID 15329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).