N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

C18H22ClN3O2S — CID 70688532

IUPACN-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCN1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C18H22ClN3O2S/c1-20-9-8-15(10-20)12-21(11-14-2-4-16(19)5-3-14)13-17-6-7-18(25-17)22(23)24/h2-7,15H,8-13H2,1H3
InChIKeyNSINXJBYBMYOGI-UHFFFAOYSA-N
MW379.91 g/mol
LogP4.26
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine

N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (PubChem CID 70688532) has the molecular formula C18H22ClN3O2S and a molecular weight of 379.91 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
PubChem CID70688532
Molecular FormulaC18H22ClN3O2S
Molecular Weight379.91 g/mol
Exact Mass379.11
IUPAC NameN-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
SMILESCN1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1
InChIInChI=1S/C18H22ClN3O2S/c1-20-9-8-15(10-20)12-21(11-14-2-4-16(19)5-3-14)13-17-6-7-18(25-17)22(23)24/h2-7,15H,8-13H2,1H3
InChIKeyNSINXJBYBMYOGI-UHFFFAOYSA-N
XLogP4.26
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.91
LogP ≤ 54.26
H-Bond Donors ≤ 50
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

Ethyl 3-((((4-chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-1-pyrrolidinecarboxylate
CID 57394020
3-((((4-Chlorophenyl)methyl)((5-nitro-2-thienyl)methyl)amino)methyl)-N-pentyl-1-pyrrolidinecarboxamide
CID 57394021
4-(4-chlorophenyl)-6-methyl-2-nitro-5,7-dihydro-4H-thieno[2,3-c]pyridine
CID 20261489
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-phenylmethanamine
CID 50916706
N-[(4-chloro-2-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71682479
1-(1-benzylsulfonylpyrrolidin-3-yl)-N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70682182
Prop-2-enyl 3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxylate
CID 70684287
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 70692746
N-butyl-3-[[(4-chlorophenyl)methyl-[(5-nitrothiophen-2-yl)methyl]amino]methyl]pyrrolidine-1-carboxamide
CID 70694778
1-(4-chlorophenyl)-N-[(2-fluorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 71682481
N-[(4-chlorophenyl)methyl]-3-methyl-N-[(5-nitrothiophen-2-yl)methyl]butan-1-amine
CID 71682483
N-[(3-chloro-5-methylphenyl)methyl]-1-(4-chlorophenyl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine
CID 162659949

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine (CID 70688532) is N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is CN1CCC(CN(Cc2ccc(Cl)cc2)Cc2ccc([N+](=O)[O-])s2)C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
The InChIKey is NSINXJBYBMYOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN3O2S/c1-20-9-8-15(10-20)12-21(11-14-2-4-16(19)5-3-14)13-17-6-7-18(25-17)22(23)24/h2-7,15H,8-13H2,1H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine?
N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine has a molecular weight of 379.91 g/mol, XLogP of 4.26, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-1-(1-methylpyrrolidin-3-yl)-N-[(5-nitrothiophen-2-yl)methyl]methanamine is sourced from PubChem (CID 70688532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).