N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride

C15H24ClN3O3S — CID 119406632

IUPACN-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
SMILESCC(C)CCSc1ccc(C(=O)NCCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-11(2)6-9-22-14-5-4-12(10-13(14)18(20)21)15(19)17-8-3-7-16;/h4-5,10-11H,3,6-9,16H2,1-2H3,(H,17,19);1H
InChIKeyHNIIASVMXXGPFD-UHFFFAOYSA-N
MW361.90 g/mol
LogP3.23
Rot. Bonds9

About N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride

N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride (PubChem CID 119406632) has the molecular formula C15H24ClN3O3S and a molecular weight of 361.90 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
PubChem CID119406632
Molecular FormulaC15H24ClN3O3S
Molecular Weight361.90 g/mol
Exact Mass361.12
IUPAC NameN-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride
SMILESCC(C)CCSc1ccc(C(=O)NCCCN)cc1[N+](=O)[O-].Cl
InChIInChI=1S/C15H23N3O3S.ClH/c1-11(2)6-9-22-14-5-4-12(10-13(14)18(20)21)15(19)17-8-3-7-16;/h4-5,10-11H,3,6-9,16H2,1-2H3,(H,17,19);1H
InChIKeyHNIIASVMXXGPFD-UHFFFAOYSA-N
XLogP3.23
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.90
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540
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-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride (CID 119406632) is N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride is CC(C)CCSc1ccc(C(=O)NCCCN)cc1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
The InChIKey is HNIIASVMXXGPFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O3S.ClH/c1-11(2)6-9-22-14-5-4-12(10-13(14)18(20)21)15(19)17-8-3-7-16;/h4-5,10-11H,3,6-9,16H2,1-2H3,(H,17,19);1H.
What are the key properties of N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride?
N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride has a molecular weight of 361.90 g/mol, XLogP of 3.23, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide;hydrochloride is sourced from PubChem (CID 119406632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).