2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide

C13H18F2N2O — CID 62081171

IUPAC2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
SMILESCCCNC(=O)C(CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-5-17-13(18)10(8-16)6-9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,16H2,1H3,(H,17,18)
InChIKeyXUGYMYADWDTXQT-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds6

About 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide

2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide (PubChem CID 62081171) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide.

Molecular Properties

Compound Name2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
PubChem CID62081171
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
SMILESCCCNC(=O)C(CN)Cc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-5-17-13(18)10(8-16)6-9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,16H2,1H3,(H,17,18)
InChIKeyXUGYMYADWDTXQT-UHFFFAOYSA-N
XLogP1.61
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide
CID 115187053
2-(aminomethyl)-3-(3,4-dimethoxyphenyl)-N-propylpropanamide
CID 62095764
2-(aminomethyl)-3-(3-hydroxyphenyl)-N-propylpropanamide
CID 62081872
2-(aminomethyl)-3-(3,4-difluorophenyl)-N,N-dimethylpropanamide
CID 55034945
2-(aminomethyl)-N-ethyl-3-(3-fluorophenyl)propanamide
CID 62095432
(2R)-2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-methylpropanamide
CID 124512316
2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)-N-propan-2-ylpropanamide
CID 62121929
3-[(3,4-difluorophenyl)methyl]-5-hydroxypentan-2-one
CID 103343871
methyl 2-(aminomethyl)-3-(4-fluoro-3-methylphenyl)propanoate
CID 62121590
2-(aminomethyl)-3-(3-fluoro-4-methoxyphenyl)-N-propan-2-ylpropanamide
CID 65096529
2-[1-(3,4-difluorophenyl)ethylamino]-N-propylpropanamide
CID 43226787
2-(aminomethyl)-3-[3-(difluoromethyl)phenyl]-N-ethylpropanamide
CID 113328883

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide?
The IUPAC name of 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide (CID 62081171) is 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide.
What is the SMILES notation for 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide?
The canonical SMILES for 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide is CCCNC(=O)C(CN)Cc1ccc(F)c(F)c1.
What is the InChIKey of 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide?
The InChIKey is XUGYMYADWDTXQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-5-17-13(18)10(8-16)6-9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,16H2,1H3,(H,17,18).
What are the key properties of 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide?
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide has a molecular weight of 256.30 g/mol, XLogP of 1.61, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide is sourced from PubChem (CID 62081171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).