N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide

C13H16F2N2O — CID 43596480

IUPACN-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c14-11-5-2-9(8-12(11)15)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyJMGLRYVWVSGSPB-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.84
Rot. Bonds6

About N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide

N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide (PubChem CID 43596480) has the molecular formula C13H16F2N2O and a molecular weight of 254.28 g/mol. Its IUPAC name is N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide.

Molecular Properties

Compound NameN-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
PubChem CID43596480
Molecular FormulaC13H16F2N2O
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC NameN-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide
SMILESO=C(NCCCNC1CC1)c1ccc(F)c(F)c1
InChIInChI=1S/C13H16F2N2O/c14-11-5-2-9(8-12(11)15)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18)
InChIKeyJMGLRYVWVSGSPB-UHFFFAOYSA-N
XLogP1.84
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[3-(cyclopropylamino)propyl]benzamide
CID 43596460
N-[2-(cyclopropylamino)ethyl]-3-fluoro-4-methylbenzamide
CID 62664386
N-[2-(cyclopropylamino)ethyl]-4-fluoro-3-methylbenzamide;hydrochloride
CID 91659401
N-[3-(cyclopropylamino)propyl]-2,6-difluoro-3-methylbenzamide
CID 82816392
N-[3-(cyclopropylamino)propyl]-3-(trifluoromethyl)benzamide
CID 43596552
3-bromo-N-[3-(cyclopropylamino)propyl]-5-fluorobenzamide
CID 43596337
3,4-difluoro-N-heptylbenzamide
CID 91717416
N-[3-(cyclopropylamino)propyl]-3-(difluoromethoxy)benzamide
CID 43596336
N-[3-(cyclopropylamino)propyl]-2,3-dihydro-1-benzofuran-5-carboxamide
CID 62201269
4-bromo-N-[2-(cycloheptylamino)ethyl]-3-fluorobenzamide
CID 115306485
N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-difluorobenzamide
CID 110369952
N-(4-cyanobutyl)-3,4-difluorobenzamide
CID 63284826

Frequently Asked Questions

What is the IUPAC name of N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide?
The IUPAC name of N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide (CID 43596480) is N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide.
What is the SMILES notation for N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide?
The canonical SMILES for N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide is O=C(NCCCNC1CC1)c1ccc(F)c(F)c1.
What is the InChIKey of N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide?
The InChIKey is JMGLRYVWVSGSPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N2O/c14-11-5-2-9(8-12(11)15)13(18)17-7-1-6-16-10-3-4-10/h2,5,8,10,16H,1,3-4,6-7H2,(H,17,18).
What are the key properties of N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide?
N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide has a molecular weight of 254.28 g/mol, XLogP of 1.84, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(cyclopropylamino)propyl]-3,4-difluorobenzamide is sourced from PubChem (CID 43596480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).