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

C14H21N3O3S — CID 119570929

IUPACN-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3S/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyYEYAFKFSGBBWEP-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.56
Rot. Bonds7

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

N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide (PubChem CID 119570929) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
PubChem CID119570929
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide
SMILESCCC(CC)(CN)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O3S/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18)
InChIKeyYEYAFKFSGBBWEP-UHFFFAOYSA-N
XLogP2.56
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119570928
N-[3-(aminomethyl)pentan-3-yl]-4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzamide;hydrochloride
CID 119569070
N-(2-amino-2-methylpropyl)-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119629054
N-butan-2-yl-4-methylsulfanyl-3-nitrobenzamide
CID 4807871
4-methyl-4-[(4-methylsulfanyl-3-nitrobenzoyl)amino]pentanoic acid
CID 119357255
N-(3-ethylpentan-3-yl)-3-hydrazinyl-4-nitrobenzamide
CID 65042968
N-(3-ethylpentan-3-yl)-3-fluoro-4-nitrobenzamide
CID 65038833
4-(4-acetylpiperazin-1-yl)-N-[3-(aminomethyl)pentan-3-yl]-3-nitrobenzamide;hydrochloride
CID 119569280
N-[(2R)-2-hydroxypropyl]-4-methylsulfanyl-3-nitrobenzamide
CID 83032433
N-[2-(methylamino)ethyl]-4-methylsulfanyl-3-nitrobenzamide;hydrochloride
CID 119502893
methyl 2-hydroxy-3-[(4-methylsulfanyl-3-nitrobenzoyl)amino]propanoate
CID 103957999
N-[1-(hydroxymethyl)cyclobutyl]-4-methylsulfanyl-3-nitrobenzamide
CID 115877899

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide?
The IUPAC name of N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide (CID 119570929) is N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide.
What is the SMILES notation for N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide?
The canonical SMILES for N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide is CCC(CC)(CN)NC(=O)c1ccc(SC)c([N+](=O)[O-])c1.
What is the InChIKey of N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide?
The InChIKey is YEYAFKFSGBBWEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-4-14(5-2,9-15)16-13(18)10-6-7-12(21-3)11(8-10)17(19)20/h6-8H,4-5,9,15H2,1-3H3,(H,16,18).
What are the key properties of N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide?
N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)pentan-3-yl]-4-methylsulfanyl-3-nitrobenzamide is sourced from PubChem (CID 119570929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).