N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide

C13H18BrIN2O — CID 114026176

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H18BrIN2O/c1-3-13(4-2,8-16)17-12(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyMSCAANOOGJBIHV-UHFFFAOYSA-N
MW425.11 g/mol
LogP3.30
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide

N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide (PubChem CID 114026176) has the molecular formula C13H18BrIN2O and a molecular weight of 425.11 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
PubChem CID114026176
Molecular FormulaC13H18BrIN2O
Molecular Weight425.11 g/mol
Exact Mass423.96
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
SMILESCCC(CC)(CN)NC(=O)c1cc(I)ccc1Br
InChIInChI=1S/C13H18BrIN2O/c1-3-13(4-2,8-16)17-12(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,16H2,1-2H3,(H,17,18)
InChIKeyMSCAANOOGJBIHV-UHFFFAOYSA-N
XLogP3.30
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-bromo-N-(1-hydroxy-3-methylpentan-3-yl)-5-iodobenzamide
CID 113368412
2-bromo-5-iodobenzohydrazide
CID 3623021
N-(2-amino-2-ethylbutyl)-2-bromo-5-iodobenzamide
CID 114026196
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-4-fluorobenzamide;hydrochloride
CID 119570474
N-[3-(aminomethyl)pentan-3-yl]-4-bromo-2-(trifluoromethyl)benzamide
CID 107333139
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
N-[3-(aminomethyl)pentan-3-yl]-3-iodo-2-methylbenzamide;hydrochloride
CID 119571130
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
CID 119572047
N-[3-(aminomethyl)pentan-3-yl]-2,5-difluorobenzamide
CID 63766299
N-[3-(aminomethyl)pentan-3-yl]-5-chloro-2-fluorobenzamide;hydrochloride
CID 119570891
2-bromo-N-[(1-ethylcyclopentyl)methyl]-5-iodobenzamide
CID 114125614
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide (CID 114026176) is N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide is CCC(CC)(CN)NC(=O)c1cc(I)ccc1Br.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide?
The InChIKey is MSCAANOOGJBIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrIN2O/c1-3-13(4-2,8-16)17-12(18)10-7-9(15)5-6-11(10)14/h5-7H,3-4,8,16H2,1-2H3,(H,17,18).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide?
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide has a molecular weight of 425.11 g/mol, XLogP of 3.30, 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-5-iodobenzamide is sourced from PubChem (CID 114026176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).