N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine

C15H15Cl2N3O2S — CID 77197484

IUPACN-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)s1
InChIInChI=1S/C15H15Cl2N3O2S/c16-11-2-1-10(13(17)7-11)8-18-12-5-6-19(9-12)14-3-4-15(23-14)20(21)22/h1-4,7,12,18H,5-6,8-9H2
InChIKeyHIADZICBUZLGGR-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.33
Rot. Bonds5

About N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine

N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine (PubChem CID 77197484) has the molecular formula C15H15Cl2N3O2S and a molecular weight of 372.28 g/mol. Its IUPAC name is N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine.

Molecular Properties

Compound NameN-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
PubChem CID77197484
Molecular FormulaC15H15Cl2N3O2S
Molecular Weight372.28 g/mol
Exact Mass371.03
IUPAC NameN-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine
SMILESO=[N+]([O-])c1ccc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)s1
InChIInChI=1S/C15H15Cl2N3O2S/c16-11-2-1-10(13(17)7-11)8-18-12-5-6-19(9-12)14-3-4-15(23-14)20(21)22/h1-4,7,12,18H,5-6,8-9H2
InChIKeyHIADZICBUZLGGR-UHFFFAOYSA-N
XLogP4.33
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.33
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

N-[(2,4-dichlorophenyl)methyl]-1-(3-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 68962708
N-[(2,4-dichlorophenyl)methyl]-1-(5-ethylpyrimidin-2-yl)pyrrolidin-3-amine
CID 68963336
2-[(3S)-3-[(2,4-dichlorophenyl)methylamino]pyrrolidin-1-yl]-1,3-thiazole-5-carbonitrile
CID 68957374
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-[4-(trifluoromethyl)phenyl]pyrrolidin-3-amine;hydrochloride
CID 87635490
(3S)-N-[(2,4-dichlorophenyl)methyl]-1-(5-iodo-2-pyridinyl)pyrrolidin-3-amine
CID 66854641
N-[(4-chloro-2-methylphenyl)methyl]-1-(5-nitro-2-pyridinyl)pyrrolidin-3-amine
CID 143217167
N-[(2,4-dichlorophenyl)methyl]-1-(5-fluoro-4-methoxypyrimidin-2-yl)pyrrolidin-3-amine
CID 66855357
N-[(2,4-dichlorophenyl)methyl]thietan-3-amine
CID 130679532
N-[(2-chloro-4-nitrophenyl)methyl]-1-oxothian-4-amine
CID 104665786
tert-butyl 3-[(2,4-dichlorophenyl)methylamino]piperidine-1-carboxylate
CID 107241465
8-chloro-2-(5-nitrothiophen-2-yl)-1,3,4,5-tetrahydropyrido[4,3-b]indole
CID 71937312
4-[(2,4-dichlorophenyl)methylamino]cyclohexane-1-carboxamide
CID 43433251

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine?
The IUPAC name of N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine (CID 77197484) is N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine.
What is the SMILES notation for N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine?
The canonical SMILES for N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine is O=[N+]([O-])c1ccc(N2CCC(NCc3ccc(Cl)cc3Cl)C2)s1.
What is the InChIKey of N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine?
The InChIKey is HIADZICBUZLGGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2N3O2S/c16-11-2-1-10(13(17)7-11)8-18-12-5-6-19(9-12)14-3-4-15(23-14)20(21)22/h1-4,7,12,18H,5-6,8-9H2.
What are the key properties of N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine?
N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine has a molecular weight of 372.28 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenyl)methyl]-1-(5-nitrothiophen-2-yl)pyrrolidin-3-amine is sourced from PubChem (CID 77197484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).