N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride

C14H22ClN3O3 — CID 119569053

IUPACN-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-4-14(5-2,9-15)16-13(18)11-7-6-8-12(10(11)3)17(19)20;/h6-8H,4-5,9,15H2,1-3H3,(H,16,18);1H
InChIKeyNNCLSCWSMBARGS-UHFFFAOYSA-N
MW315.80 g/mol
LogP2.57
Rot. Bonds6

About N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride

N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride (PubChem CID 119569053) has the molecular formula C14H22ClN3O3 and a molecular weight of 315.80 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
PubChem CID119569053
Molecular FormulaC14H22ClN3O3
Molecular Weight315.80 g/mol
Exact Mass315.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride
SMILESCCC(CC)(CN)NC(=O)c1cccc([N+](=O)[O-])c1C.Cl
InChIInChI=1S/C14H21N3O3.ClH/c1-4-14(5-2,9-15)16-13(18)11-7-6-8-12(10(11)3)17(19)20;/h6-8H,4-5,9,15H2,1-3H3,(H,16,18);1H
InChIKeyNNCLSCWSMBARGS-UHFFFAOYSA-N
XLogP2.57
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(aminomethyl)pentan-3-yl]-3-iodo-2-methylbenzamide;hydrochloride
CID 119571130
N-(1-amino-2-cyclopropylpropan-2-yl)-2-methyl-3-nitrobenzamide
CID 81486449
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
N-[(2R)-1-aminopropan-2-yl]-2-methyl-3-nitrobenzamide
CID 98540266
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
N-[3-(chloromethyl)pentan-3-yl]-2-nitrobenzamide
CID 114304453
N-(4-aminobutyl)-2-methyl-3-nitrobenzamide
CID 60895227
N-[3-(aminomethyl)pentan-3-yl]-2,3-difluorobenzamide
CID 63767818
N-[3-(aminomethyl)pentan-3-yl]-2-fluoro-5-nitrobenzamide
CID 63887378
N-(6-aminohexyl)-2-methyl-3-nitrobenzamide
CID 108786358

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride (CID 119569053) is N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride is CCC(CC)(CN)NC(=O)c1cccc([N+](=O)[O-])c1C.Cl.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride?
The InChIKey is NNCLSCWSMBARGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3.ClH/c1-4-14(5-2,9-15)16-13(18)11-7-6-8-12(10(11)3)17(19)20;/h6-8H,4-5,9,15H2,1-3H3,(H,16,18);1H.
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride?
N-[3-(aminomethyl)pentan-3-yl]-2-methyl-3-nitrobenzamide;hydrochloride has a molecular weight of 315.80 g/mol, XLogP of 2.57, 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-methyl-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119569053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).