N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

C14H21N3O3S — CID 119383540

IUPACN-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)NCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(2)5-8-21-13-4-3-11(9-12(13)17(19)20)14(18)16-7-6-15/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,18)
InChIKeyABPOBNQGDJTBOJ-UHFFFAOYSA-N
MW311.41 g/mol
LogP2.42
Rot. Bonds8

About N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide

N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (PubChem CID 119383540) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
PubChem CID119383540
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
SMILESCC(C)CCSc1ccc(C(=O)NCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3S/c1-10(2)5-8-21-13-4-3-11(9-12(13)17(19)20)14(18)16-7-6-15/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,18)
InChIKeyABPOBNQGDJTBOJ-UHFFFAOYSA-N
XLogP2.42
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 52.42
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-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119406632
N-(3-methoxypropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 35513513
N-[2-(ethylamino)ethyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119506710
N-[(2S)-1-aminopropan-2-yl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120506655
N-[2-(methylamino)propyl]-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 120829692
N',N'-dimethyl-4-(3-methylbutylsulfanyl)-3-nitrobenzohydrazide
CID 9179517
N-(1-aminopropan-2-yl)-N-methyl-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
CID 119582987
N-methyl-4-(3-methylbutylsulfanyl)-3-nitro-N-propan-2-ylbenzamide
CID 78843877
N-(2-chloro-4-methylphenyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 7926654
4-(3-methylbutylsulfanyl)-3-nitro-N-(1,3-thiazol-2-yl)benzamide
CID 7740802
4-(3-methylbutylsulfanyl)-N-[[4-(4-methylpiperazine-1-carbonyl)phenyl]methyl]-3-nitrobenzamide
CID 55708830
3-hydroxy-N-(3-methylbutyl)-4-nitrobenzamide
CID 27556731

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The IUPAC name of N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide (CID 119383540) is N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The canonical SMILES for N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is CC(C)CCSc1ccc(C(=O)NCCN)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
The InChIKey is ABPOBNQGDJTBOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-10(2)5-8-21-13-4-3-11(9-12(13)17(19)20)14(18)16-7-6-15/h3-4,9-10H,5-8,15H2,1-2H3,(H,16,18).
What are the key properties of N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide?
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide has a molecular weight of 311.41 g/mol, XLogP of 2.42, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide is sourced from PubChem (CID 119383540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).