[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone

C17H25N3O3S — CID 119632528

IUPAC[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCCC2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3S/c1-12(2)7-9-24-16-6-5-13(10-15(16)20(22)23)17(21)19-8-3-4-14(19)11-18/h5-6,10,12,14H,3-4,7-9,11,18H2,1-2H3
InChIKeyRGYXHCVQNXXPQP-UHFFFAOYSA-N
MW351.47 g/mol
LogP3.30
Rot. Bonds7

About [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone

[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone (PubChem CID 119632528) has the molecular formula C17H25N3O3S and a molecular weight of 351.47 g/mol. Its IUPAC name is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
PubChem CID119632528
Molecular FormulaC17H25N3O3S
Molecular Weight351.47 g/mol
Exact Mass351.16
IUPAC Name[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
SMILESCC(C)CCSc1ccc(C(=O)N2CCCC2CN)cc1[N+](=O)[O-]
InChIInChI=1S/C17H25N3O3S/c1-12(2)7-9-24-16-6-5-13(10-15(16)20(22)23)17(21)19-8-3-4-14(19)11-18/h5-6,10,12,14H,3-4,7-9,11,18H2,1-2H3
InChIKeyRGYXHCVQNXXPQP-UHFFFAOYSA-N
XLogP3.30
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.47
LogP ≤ 53.30
H-Bond Donors ≤ 51
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

[2-(aminomethyl)pyrrolidin-1-yl]-(4-methylsulfanyl-3-nitrophenyl)methanone
CID 119633409
[1-[4-(3-methylbutylsulfanyl)-3-nitrobenzoyl]piperidin-4-yl]-piperidin-1-ylmethanone
CID 112767115
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 112759575
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-morpholin-4-ylmethanone
CID 112762926
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401705
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(cyclopropylamino)-3-nitrophenyl]methanone;hydrochloride
CID 119632093
(3-anilinopyrrolidin-1-yl)-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone
CID 56503432
[2-(aminomethyl)pyrrolidin-1-yl]-(4-nitrophenyl)methanone
CID 81482483
(4-amino-3-nitrophenyl)-(2-ethylpyrrolidin-1-yl)methanone
CID 62153181
[2-(aminomethyl)piperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone;hydrochloride
CID 119467805
[4-(3-methylbutylsulfanyl)-3-nitrophenyl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 46664498
N-(2-aminoethyl)-4-(3-methylbutylsulfanyl)-3-nitrobenzamide
CID 119383540

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The IUPAC name of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone (CID 119632528) is [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone.
What is the SMILES notation for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The canonical SMILES for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone is CC(C)CCSc1ccc(C(=O)N2CCCC2CN)cc1[N+](=O)[O-].
What is the InChIKey of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
The InChIKey is RGYXHCVQNXXPQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O3S/c1-12(2)7-9-24-16-6-5-13(10-15(16)20(22)23)17(21)19-8-3-4-14(19)11-18/h5-6,10,12,14H,3-4,7-9,11,18H2,1-2H3.
What are the key properties of [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone?
[2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone has a molecular weight of 351.47 g/mol, XLogP of 3.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)pyrrolidin-1-yl]-[4-(3-methylbutylsulfanyl)-3-nitrophenyl]methanone is sourced from PubChem (CID 119632528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).