2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide

C13H18F2N2O — CID 115187053

IUPAC2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide
SMILESCCC(CN)C(=O)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-10(8-16)13(18)17-6-5-9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,16H2,1H3,(H,17,18)
InChIKeyBGHCQPKDQCHASS-UHFFFAOYSA-N
MW256.30 g/mol
LogP1.61
Rot. Bonds6

About 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide

2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide (PubChem CID 115187053) has the molecular formula C13H18F2N2O and a molecular weight of 256.30 g/mol. Its IUPAC name is 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide.

Molecular Properties

Compound Name2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide
PubChem CID115187053
Molecular FormulaC13H18F2N2O
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide
SMILESCCC(CN)C(=O)NCCc1ccc(F)c(F)c1
InChIInChI=1S/C13H18F2N2O/c1-2-10(8-16)13(18)17-6-5-9-3-4-11(14)12(15)7-9/h3-4,7,10H,2,5-6,8,16H2,1H3,(H,17,18)
InChIKeyBGHCQPKDQCHASS-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-dimethylphenyl)ethyl]butanamide
CID 115187036
2-(aminomethyl)-3-(3,4-difluorophenyl)-N-propylpropanamide
CID 62081171
2-(aminomethyl)-N-[2-(4-methylphenyl)ethyl]butanamide
CID 115187033
2-(aminomethyl)-6-(3,4-difluorophenyl)-4-ethylhexanoic acid
CID 69269319
N-[2-(3-fluoro-4-methoxyphenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186690
N-[2-(3,4-difluorophenyl)ethyl]-4-(dimethylamino)benzamide
CID 110795396
N-[2-(4-fluorophenyl)ethyl]-2-(hydroxymethyl)butanamide
CID 115186683
2-(aminomethyl)-N-[(4-methylsulfanylphenyl)methyl]butanamide
CID 115186990
2-ethyl-N-[2-(2,3,4-trifluorophenyl)ethyl]butanamide
CID 110481347
N-[2-(3,4-difluorophenyl)ethyl]-3-sulfanylpropanamide
CID 115168012
(2R)-2-amino-N-[2-(3-bromo-4-fluorophenyl)ethyl]propanamide
CID 119299762
5-bromo-N-[2-(3,4-difluorophenyl)ethyl]furan-2-carboxamide
CID 110795401

Frequently Asked Questions

What is the IUPAC name of 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide?
The IUPAC name of 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide (CID 115187053) is 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide.
What is the SMILES notation for 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide?
The canonical SMILES for 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide is CCC(CN)C(=O)NCCc1ccc(F)c(F)c1.
What is the InChIKey of 2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide?
The InChIKey is BGHCQPKDQCHASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18F2N2O/c1-2-10(8-16)13(18)17-6-5-9-3-4-11(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)-N-[2-(3,4-difluorophenyl)ethyl]butanamide?
2-(aminomethyl)-N-[2-(3,4-difluorophenyl)ethyl]butanamide 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)-N-[2-(3,4-difluorophenyl)ethyl]butanamide is sourced from PubChem (CID 115187053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).