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

C13H19F2NO — CID 115137602

IUPAC2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-9(2)13(8-17)16(3)7-10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,7-8H2,1-3H3
InChIKeyVPDGWMRSZGNAIV-UHFFFAOYSA-N
MW243.30 g/mol
LogP2.41
Rot. Bonds5

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

2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol (PubChem CID 115137602) has the molecular formula C13H19F2NO and a molecular weight of 243.30 g/mol. Its IUPAC name is 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
PubChem CID115137602
Molecular FormulaC13H19F2NO
Molecular Weight243.30 g/mol
Exact Mass243.14
IUPAC Name2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)N(C)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H19F2NO/c1-9(2)13(8-17)16(3)7-10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,7-8H2,1-3H3
InChIKeyVPDGWMRSZGNAIV-UHFFFAOYSA-N
XLogP2.41
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.30
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-2-[methyl-[[4-(2-methylpropyl)phenyl]methyl]amino]butan-1-ol
CID 115137587
1-chloro-N-[(3,4-difluorophenyl)methyl]-N-methylpropan-2-amine
CID 104555121
2-[(3-ethyl-4-methoxyphenyl)methyl-methylamino]-3-methylbutan-1-ol
CID 115137605
3-[(3,4-difluorophenyl)methyl-methylamino]butanenitrile
CID 78969693
2-fluoro-4-[[methyl(propan-2-yl)amino]methyl]phenol
CID 107693926
2-[[(3,4-difluorophenyl)methyl-methylamino]methyl]butan-1-ol
CID 115250906
2-[2-(2,5-difluorophenyl)ethyl-methylamino]-3-methylbutan-1-ol
CID 115137787
3,4-difluoro-N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-N-methylbenzamide
CID 67773903
2-[[4-fluoro-3-(3-hydroxyprop-1-ynyl)phenyl]methyl-methylamino]propan-1-ol
CID 104553979
1-N-[(3,4-difluorophenyl)methyl]-1-N,4-dimethylpentane-1,3-diamine
CID 81490653
2-fluoro-4-[[methyl(3-methylbutan-2-yl)amino]methyl]benzoic acid
CID 106699088
N-[(3-bromo-4-fluorophenyl)methyl]-N,3-dimethylbutan-2-amine
CID 55138167

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol?
The IUPAC name of 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol (CID 115137602) is 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol is CC(C)C(CO)N(C)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol?
The InChIKey is VPDGWMRSZGNAIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19F2NO/c1-9(2)13(8-17)16(3)7-10-4-5-11(14)12(15)6-10/h4-6,9,13,17H,7-8H2,1-3H3.
What are the key properties of 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol?
2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol has a molecular weight of 243.30 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-difluorophenyl)methyl-methylamino]-3-methylbutan-1-ol is sourced from PubChem (CID 115137602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).