2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol

C12H18F2N2O — CID 114017625

IUPAC2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc(CN)c(F)c1F
InChIInChI=1S/C12H18F2N2O/c1-7(2)10(6-17)16-9-4-3-8(5-15)11(13)12(9)14/h3-4,7,10,16-17H,5-6,15H2,1-2H3
InChIKeyVXHOKZPLPFJFLO-UHFFFAOYSA-N
MW244.28 g/mol
LogP1.85
Rot. Bonds5

About 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol

2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol (PubChem CID 114017625) has the molecular formula C12H18F2N2O and a molecular weight of 244.28 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol.

Molecular Properties

Compound Name2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol
PubChem CID114017625
Molecular FormulaC12H18F2N2O
Molecular Weight244.28 g/mol
Exact Mass244.14
IUPAC Name2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol
SMILESCC(C)C(CO)Nc1ccc(CN)c(F)c1F
InChIInChI=1S/C12H18F2N2O/c1-7(2)10(6-17)16-9-4-3-8(5-15)11(13)12(9)14/h3-4,7,10,16-17H,5-6,15H2,1-2H3
InChIKeyVXHOKZPLPFJFLO-UHFFFAOYSA-N
XLogP1.85
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.28
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(aminomethyl)-4-chloroanilino]-3-methylbutan-1-ol
CID 79254831
(2S)-2-[2-(aminomethyl)-3-fluoroanilino]-3-methylbutan-1-ol
CID 79517811
4-(aminomethyl)-3-[[(2R)-1-hydroxy-3-methylbutan-2-yl]amino]benzene-1,2-diol
CID 173195859
2-(2-fluoroanilino)-3-methylbutan-1-ol
CID 61317704
2-[4-(aminomethyl)-3-(trifluoromethyl)anilino]-3-methylbutan-1-ol
CID 79254725
(2S)-2-[2-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
CID 114986435
2-[4-(aminomethyl)-3-bromoanilino]-3-methylbutan-1-ol
CID 107274980
3-fluoro-4-[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]benzoic acid
CID 79245827
2,3,4-trifluoro-N-(2-methylpentan-3-yl)aniline
CID 43759530
(2S)-2-(4-amino-2-chloroanilino)-3-methylbutan-1-ol
CID 79248045
2-[[6-(aminomethyl)-2-pyridinyl]amino]-3-methylbutan-1-ol
CID 79254007
(2S)-2-(2-amino-4-bromo-5-fluoroanilino)-3-methylbutan-1-ol
CID 79247969

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol?
The IUPAC name of 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol (CID 114017625) is 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol.
What is the SMILES notation for 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol?
The canonical SMILES for 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol is CC(C)C(CO)Nc1ccc(CN)c(F)c1F.
What is the InChIKey of 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol?
The InChIKey is VXHOKZPLPFJFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2O/c1-7(2)10(6-17)16-9-4-3-8(5-15)11(13)12(9)14/h3-4,7,10,16-17H,5-6,15H2,1-2H3.
What are the key properties of 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol?
2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol has a molecular weight of 244.28 g/mol, XLogP of 1.85, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-2,3-difluoroanilino]-3-methylbutan-1-ol is sourced from PubChem (CID 114017625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).