N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride

C13H19BrClFN2O — CID 119570474

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-3-13(4-2,8-16)17-12(18)10-6-5-9(15)7-11(10)14;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H
InChIKeyBHTMQWVTQUZRSV-UHFFFAOYSA-N
MW353.66 g/mol
LogP3.26
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride (PubChem CID 119570474) has the molecular formula C13H19BrClFN2O and a molecular weight of 353.66 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
PubChem CID119570474
Molecular FormulaC13H19BrClFN2O
Molecular Weight353.66 g/mol
Exact Mass352.04
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(F)cc1Br.Cl
InChIInChI=1S/C13H18BrFN2O.ClH/c1-3-13(4-2,8-16)17-12(18)10-6-5-9(15)7-11(10)14;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H
InChIKeyBHTMQWVTQUZRSV-UHFFFAOYSA-N
XLogP3.26
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.66
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
2-bromo-N-(3-carbamothioylpentan-3-yl)-4-fluorobenzamide
CID 61120812
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
N-(1-amino-2,4-dimethylpentan-2-yl)-2-bromo-4-fluorobenzamide
CID 81486385
2-bromo-4-fluoro-N-(2-methylpentan-2-yl)benzamide
CID 115598469
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333139
2-bromo-4-fluorobenzohydrazide
CID 16780865
N-(4-amino-2-methyl-4-oxobutan-2-yl)-2-bromo-4-fluorobenzamide
CID 104579471
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
CID 114026176
N-[3-(aminomethyl)pentan-3-yl]-2-(2-bromo-4-fluorophenoxy)propanamide
CID 119570150
2-bromo-4-fluoro-N-(4-hydroxy-2-methylbutan-2-yl)benzamide
CID 113343240

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride (CID 119570474) is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(F)cc1Br.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride?
The InChIKey is BHTMQWVTQUZRSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrFN2O.ClH/c1-3-13(4-2,8-16)17-12(18)10-6-5-9(15)7-11(10)14;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride has a molecular weight of 353.66 g/mol, XLogP of 3.26, 5 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-bromo-4-fluorobenzamide;hydrochloride is sourced from PubChem (CID 119570474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).