[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate

C21H29NO3S — CID 16662826

IUPAC[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate
SMILESCN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C21H29NO3S/c1-21(2,25-26(4,23)24)17-22(3)16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3
InChIKeyOBUNKQZTVFGFPW-UHFFFAOYSA-N
MW375.53 g/mol
LogP3.90
Rot. Bonds9

About [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate

[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate (PubChem CID 16662826) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate.

Molecular Properties

Compound Name[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate
PubChem CID16662826
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate
SMILESCN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)OS(C)(=O)=O
InChIInChI=1S/C21H29NO3S/c1-21(2,25-26(4,23)24)17-22(3)16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3
InChIKeyOBUNKQZTVFGFPW-UHFFFAOYSA-N
XLogP3.90
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] propane-1-sulfonate
CID 16662828
N-(3,3-diphenylpropyl)-2-methoxy-N,2-dimethylpropan-1-amine;propane
CID 164917813
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] (Z)-3-aminobut-2-enoate
CID 11494652
2,2-dimethyl-3-[methyl(3-methylbutyl)amino]-1-phenylpropan-1-ol
CID 63194059
[3-phenyl-3-(4-phenylphenyl)propyl] methanesulfonate
CID 18432024
(2S)-N-(3,3-diphenylpropyl)-N,3-dimethylbutan-2-amine
CID 54447002
(2-methylsulfonyl-1-phenylethyl)benzene
CID 23546848
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-propan-2-yl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10794616
1-[methyl(3-methylbutyl)amino]-2-phenylpropan-2-ol
CID 55068898
2-(3,3-diphenylpropoxy)-N,N-dimethylethanamine
CID 154143220
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrate;hydrochloride
CID 85042892
5-O-[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;oxalic acid
CID 69131803

Frequently Asked Questions

What is the IUPAC name of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate?
The IUPAC name of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate (CID 16662826) is [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate.
What is the SMILES notation for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate?
The canonical SMILES for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate is CN(CCC(c1ccccc1)c1ccccc1)CC(C)(C)OS(C)(=O)=O.
What is the InChIKey of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate?
The InChIKey is OBUNKQZTVFGFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-21(2,25-26(4,23)24)17-22(3)16-15-20(18-11-7-5-8-12-18)19-13-9-6-10-14-19/h5-14,20H,15-17H2,1-4H3.
What are the key properties of [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate?
[1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate has a molecular weight of 375.53 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3,3-diphenylpropyl(methyl)amino]-2-methylpropan-2-yl] methanesulfonate is sourced from PubChem (CID 16662826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).