N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride

C14H22ClIN2O — CID 119571856

IUPACN-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(C)c(I)c1.Cl
InChIInChI=1S/C14H21IN2O.ClH/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11;/h6-8H,4-5,9,16H2,1-3H3,(H,17,18);1H
InChIKeyYLCQHOAKUBLBKM-UHFFFAOYSA-N
MW396.70 g/mol
LogP3.27
Rot. Bonds5

About N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride (PubChem CID 119571856) has the molecular formula C14H22ClIN2O and a molecular weight of 396.70 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride
PubChem CID119571856
Molecular FormulaC14H22ClIN2O
Molecular Weight396.70 g/mol
Exact Mass396.05
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1ccc(C)c(I)c1.Cl
InChIInChI=1S/C14H21IN2O.ClH/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11;/h6-8H,4-5,9,16H2,1-3H3,(H,17,18);1H
InChIKeyYLCQHOAKUBLBKM-UHFFFAOYSA-N
XLogP3.27
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.70
LogP ≤ 53.27
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-fluoro-4-iodobenzamide;hydrochloride
CID 119571597
N-(1-amino-2-methylpropan-2-yl)-3-iodo-4-methylbenzamide
CID 119524913
4-amino-N-(3-ethylpentan-3-yl)-3-iodobenzamide
CID 112750872
N-[3-(aminomethyl)pentan-3-yl]-4-propylbenzamide;hydrochloride
CID 119571299
3-iodo-4-methylbenzohydrazide
CID 59732500
N-[3-(aminomethyl)pentan-3-yl]-4-fluorobenzamide;hydrochloride
CID 119570827
N-[3-(aminomethyl)pentan-3-yl]-3-(diethylsulfamoyl)-4-methylbenzamide
CID 119571500
N-[3-(aminomethyl)pentan-3-yl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide;hydrochloride
CID 119571735
N-[3-(aminomethyl)pentan-3-yl]-3-iodo-2-methylbenzamide;hydrochloride
CID 119571130
N-[3-(aminomethyl)pentan-3-yl]-6-bromonaphthalene-2-carboxamide
CID 115354227
N-[3-(aminomethyl)pentan-3-yl]-3-bromo-4-methoxybenzamide;hydrochloride
CID 119571870
N-[3-(aminomethyl)pentan-3-yl]-3-(cyclopentylsulfamoyl)-4-methylbenzamide
CID 119570340

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride (CID 119571856) is N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1ccc(C)c(I)c1.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride?
The InChIKey is YLCQHOAKUBLBKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21IN2O.ClH/c1-4-14(5-2,9-16)17-13(18)11-7-6-10(3)12(15)8-11;/h6-8H,4-5,9,16H2,1-3H3,(H,17,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-3-iodo-4-methylbenzamide;hydrochloride has a molecular weight of 396.70 g/mol, XLogP of 3.27, 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-iodo-4-methylbenzamide;hydrochloride is sourced from PubChem (CID 119571856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).