N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide

C13H18IN3O3 — CID 119572047

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H18IN3O3/c1-3-13(4-2,8-15)16-12(18)10-6-5-9(17(19)20)7-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyXRQDAIUJBPEADO-UHFFFAOYSA-N
MW391.21 g/mol
LogP2.45
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide

N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide (PubChem CID 119572047) has the molecular formula C13H18IN3O3 and a molecular weight of 391.21 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
PubChem CID119572047
Molecular FormulaC13H18IN3O3
Molecular Weight391.21 g/mol
Exact Mass391.04
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1I
InChIInChI=1S/C13H18IN3O3/c1-3-13(4-2,8-15)16-12(18)10-6-5-9(17(19)20)7-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18)
InChIKeyXRQDAIUJBPEADO-UHFFFAOYSA-N
XLogP2.45
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.21
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-ethylpentan-3-yl)-2-iodo-5-nitrobenzamide
CID 65039144
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
N-[1-bromo-2-(bromomethyl)butan-2-yl]-2-methyl-4-nitrobenzamide
CID 107867842
N-[3-(aminomethyl)pentan-3-yl]-2,3-dichloro-5-nitrobenzamide
CID 107191964
2-iodo-N-[2-(methylamino)ethyl]-4-nitrobenzamide
CID 119504337
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
CID 119569053
N-(1-amino-2-methylpropan-2-yl)-2-chloro-4-nitrobenzamide
CID 119522293
N-[3-(aminomethyl)pentan-3-yl]-3-iodo-2-methylbenzamide;hydrochloride
CID 119571130
2-ethyl-2-(2-iodo-4-nitroanilino)propane-1,3-diol
CID 107866011
N-[3-(aminomethyl)pentan-3-yl]-2-bromo-5-iodobenzamide
CID 114026176
N-(1-amino-2-methylpropan-2-yl)-2-chloro-5-nitrobenzamide
CID 63194127
N-[3-(ethylcarbamoylamino)phenyl]-2-iodo-4-nitrobenzamide
CID 60622962

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide (CID 119572047) is N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide is CCC(CC)(CN)NC(=O)c1ccc([N+](=O)[O-])cc1I.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide?
The InChIKey is XRQDAIUJBPEADO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18IN3O3/c1-3-13(4-2,8-15)16-12(18)10-6-5-9(17(19)20)7-11(10)14/h5-7H,3-4,8,15H2,1-2H3,(H,16,18).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide?
N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide has a molecular weight of 391.21 g/mol, XLogP of 2.45, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-2-iodo-4-nitrobenzamide is sourced from PubChem (CID 119572047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).