N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride

C13H19ClFIN2O — CID 119571597

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(I)c(F)c1.Cl
InChIInChI=1S/C13H18FIN2O.ClH/c1-3-13(4-2,8-16)17-12(18)9-5-6-11(15)10(14)7-9;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H
InChIKeyKJZOARNQAOEMMM-UHFFFAOYSA-N
MW400.66 g/mol
LogP3.10
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride (PubChem CID 119571597) has the molecular formula C13H19ClFIN2O and a molecular weight of 400.66 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride
PubChem CID119571597
Molecular FormulaC13H19ClFIN2O
Molecular Weight400.66 g/mol
Exact Mass400.02
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(I)c(F)c1.Cl
InChIInChI=1S/C13H18FIN2O.ClH/c1-3-13(4-2,8-16)17-12(18)9-5-6-11(15)10(14)7-9;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H
InChIKeyKJZOARNQAOEMMM-UHFFFAOYSA-N
XLogP3.10
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.66
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride
CID 119571856
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
4-amino-N-(3-ethylpentan-3-yl)-3-iodobenzamide
CID 112750872
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
N-[3-(aminomethyl)pentan-3-yl]-6-bromonaphthalene-2-carboxamide
CID 115354227
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-iodobenzamide;hydrochloride
CID 119567983
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
3-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]-4-methylbenzamide
CID 62517240
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
3-bromo-N-(3-ethylpentan-3-yl)-4-fluorobenzamide
CID 113244906

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride (CID 119571597) is N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(I)c(F)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride?
The InChIKey is KJZOARNQAOEMMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18FIN2O.ClH/c1-3-13(4-2,8-16)17-12(18)9-5-6-11(15)10(14)7-9;/h5-7H,3-4,8,16H2,1-2H3,(H,17,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-fluoro-4-iodobenzamide;hydrochloride has a molecular weight of 400.66 g/mol, XLogP of 3.10, 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]-3-fluoro-4-iodobenzamide;hydrochloride is sourced from PubChem (CID 119571597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).