N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide

C16H22F2N2O — CID 119570795

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CC1c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O/c1-3-16(4-2,9-19)20-15(21)13-8-12(13)11-6-5-10(17)7-14(11)18/h5-7,12-13H,3-4,8-9,19H2,1-2H3,(H,20,21)
InChIKeyBEBDPCNVTJPTAK-UHFFFAOYSA-N
MW296.36 g/mol
LogP2.70
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide

N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide (PubChem CID 119570795) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
PubChem CID119570795
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
SMILESCCC(CC)(CN)NC(=O)C1CC1c1ccc(F)cc1F
InChIInChI=1S/C16H22F2N2O/c1-3-16(4-2,9-19)20-15(21)13-8-12(13)11-6-5-10(17)7-14(11)18/h5-7,12-13H,3-4,8-9,19H2,1-2H3,(H,20,21)
InChIKeyBEBDPCNVTJPTAK-UHFFFAOYSA-N
XLogP2.70
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2-(2,6-difluorophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119569950
N-[3-(aminomethyl)pentan-3-yl]-2-(3-bromophenyl)cyclopropane-1-carboxamide
CID 119571568
N-[3-(aminomethyl)pentan-3-yl]-2-(3-bromophenyl)cyclopropane-1-carboxamide;hydrochloride
CID 119571567
cis-(1S,2R)-N-(cyclobutylmethyl)-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide
CID 97076812
2-(2,4-difluorophenyl)-N-[3-(methylamino)propyl]cyclopropane-1-carboxamide
CID 119432498
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
4-[[(1R,2R)-2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]butanoic acid
CID 124700868
cis-(1R,3S)-3-[[2-(2,4-difluorophenyl)cyclopropanecarbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678040
2-(2,4-difluorophenyl)-N-(piperidin-3-ylmethyl)cyclopropane-1-carboxamide
CID 119462854
2-(2,4-difluorophenyl)-N-(piperidin-3-ylmethyl)cyclopropane-1-carboxamide;hydrochloride
CID 119462853
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[4-[2-(methylamino)-2-oxoethyl]phenyl]cyclopropane-1-carboxamide
CID 95979961
cis-(1S,2R)-2-(2,4-difluorophenyl)-N-[(1S,5S)-9-methyl-9-azabicyclo[3.3.1]nonan-3-yl]cyclopropane-1-carboxamide
CID 98848072

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide (CID 119570795) is N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide is CCC(CC)(CN)NC(=O)C1CC1c1ccc(F)cc1F.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide?
The InChIKey is BEBDPCNVTJPTAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-3-16(4-2,9-19)20-15(21)13-8-12(13)11-6-5-10(17)7-14(11)18/h5-7,12-13H,3-4,8-9,19H2,1-2H3,(H,20,21).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide?
N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide has a molecular weight of 296.36 g/mol, XLogP of 2.70, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-(2,4-difluorophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 119570795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).