3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol

C16H24F2N2O — CID 138006399

IUPAC3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
SMILESCC(NCC1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O
InChIInChI=1S/C16H24F2N2O/c1-11(16(2,3)21)19-9-12-6-7-20(10-12)13-4-5-14(17)15(18)8-13/h4-5,8,11-12,19,21H,6-7,9-10H2,1-3H3
InChIKeyCKCSNLVBMWBWEN-UHFFFAOYSA-N
MW298.38 g/mol
LogP2.54
Rot. Bonds5

About 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol

3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol (PubChem CID 138006399) has the molecular formula C16H24F2N2O and a molecular weight of 298.38 g/mol. Its IUPAC name is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol.

Molecular Properties

Compound Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
PubChem CID138006399
Molecular FormulaC16H24F2N2O
Molecular Weight298.38 g/mol
Exact Mass298.19
IUPAC Name3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol
SMILESCC(NCC1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O
InChIInChI=1S/C16H24F2N2O/c1-11(16(2,3)21)19-9-12-6-7-20(10-12)13-4-5-14(17)15(18)8-13/h4-5,8,11-12,19,21H,6-7,9-10H2,1-3H3
InChIKeyCKCSNLVBMWBWEN-UHFFFAOYSA-N
XLogP2.54
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-methyl-3-(3-methylbutan-2-yl)guanidine
CID 111000869
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-pyridin-3-ylethanamine
CID 97158257
N-[[1-(4-bromo-3-fluorophenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 65436566
N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(2-methylpropyl)piperidine-4-carboxamide
CID 95290703
1-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-ethyl-2-(2-methylpropyl)guanidine
CID 111180019
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 75382980
(1R)-N-[[(3S)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-1-(1,3,5-trimethylpyrazol-4-yl)ethanamine
CID 97230791
N-[[1-(3-fluoro-4-methoxyphenyl)pyrrolidin-3-yl]methyl]propan-2-amine
CID 55081581
N-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-2-(methylamino)acetamide
CID 100647189
1-[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]-N-[(1-methyl-3-propan-2-ylpyrazol-4-yl)methyl]methanamine
CID 95149337
N-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3,4-difluorobenzenesulfonamide
CID 86849113
1-[[(3R)-1-(3,4-difluorophenyl)pyrrolidin-3-yl]methyl]-3-[(2S,3R)-3-methoxybutan-2-yl]urea
CID 99858165

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol?
The IUPAC name of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol (CID 138006399) is 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol.
What is the SMILES notation for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol?
The canonical SMILES for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol is CC(NCC1CCN(c2ccc(F)c(F)c2)C1)C(C)(C)O.
What is the InChIKey of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol?
The InChIKey is CKCSNLVBMWBWEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F2N2O/c1-11(16(2,3)21)19-9-12-6-7-20(10-12)13-4-5-14(17)15(18)8-13/h4-5,8,11-12,19,21H,6-7,9-10H2,1-3H3.
What are the key properties of 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol?
3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol has a molecular weight of 298.38 g/mol, XLogP of 2.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(3,4-difluorophenyl)pyrrolidin-3-yl]methylamino]-2-methylbutan-2-ol is sourced from PubChem (CID 138006399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).