4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol

C12H19FN2O — CID 117039251

IUPAC4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
SMILESCN(Cc1cccc(F)c1)CC(O)CCN
InChIInChI=1S/C12H19FN2O/c1-15(9-12(16)5-6-14)8-10-3-2-4-11(13)7-10/h2-4,7,12,16H,5-6,8-9,14H2,1H3
InChIKeyBHCTZJVVYWUQOH-UHFFFAOYSA-N
MW226.30 g/mol
LogP0.97
Rot. Bonds6

About 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol

4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol (PubChem CID 117039251) has the molecular formula C12H19FN2O and a molecular weight of 226.30 g/mol. Its IUPAC name is 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol.

Molecular Properties

Compound Name4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
PubChem CID117039251
Molecular FormulaC12H19FN2O
Molecular Weight226.30 g/mol
Exact Mass226.15
IUPAC Name4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol
SMILESCN(Cc1cccc(F)c1)CC(O)CCN
InChIInChI=1S/C12H19FN2O/c1-15(9-12(16)5-6-14)8-10-3-2-4-11(13)7-10/h2-4,7,12,16H,5-6,8-9,14H2,1H3
InChIKeyBHCTZJVVYWUQOH-UHFFFAOYSA-N
XLogP0.97
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.30
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(3-fluorophenyl)methyl]-N,2-dimethylbutane-1,4-diamine
CID 80544158
4-amino-1-[(2,5-difluorophenyl)methyl-methylamino]butan-2-ol
CID 117039211
4-amino-1-[methyl(naphthalen-2-ylmethyl)amino]butan-2-ol
CID 117039266
methyl 4-[(3-fluorophenyl)methyl-methylamino]-3-hydroxybutanoate
CID 115123397
1-cyclopropyl-2-[(3-fluorophenyl)methyl-methylamino]ethanol
CID 111858608
1-N-[(3-fluorophenyl)methyl]-1-N-methylhexane-1,2-diamine
CID 60852438
4-amino-1-[2-(3-bromophenyl)ethyl-methylamino]butan-2-ol
CID 117039318
(2R)-1-[(3-chlorophenyl)methyl-methylamino]butan-2-ol
CID 111487359
(2S)-1-[(2-chlorophenyl)methoxy]-3-[(3-fluorophenyl)methyl-methylamino]propan-2-ol
CID 2532709
4-amino-1-[3H-benzimidazol-5-ylmethyl(methyl)amino]butan-2-ol
CID 117039239
4-[(3-fluorophenyl)methyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66454766
3-[methyl-[(3-methylphenyl)methyl]amino]propane-1,2-diol
CID 82850825

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol?
The IUPAC name of 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol (CID 117039251) is 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol.
What is the SMILES notation for 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol?
The canonical SMILES for 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol is CN(Cc1cccc(F)c1)CC(O)CCN.
What is the InChIKey of 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol?
The InChIKey is BHCTZJVVYWUQOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19FN2O/c1-15(9-12(16)5-6-14)8-10-3-2-4-11(13)7-10/h2-4,7,12,16H,5-6,8-9,14H2,1H3.
What are the key properties of 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol?
4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol has a molecular weight of 226.30 g/mol, XLogP of 0.97, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-1-[(3-fluorophenyl)methyl-methylamino]butan-2-ol is sourced from PubChem (CID 117039251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).