N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine

C17H20ClN3O2S — CID 164899978

IUPACN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCNC2)s1
InChIInChI=1S/C17H20ClN3O2S/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23/h1-6,14,19H,7-12H2
InChIKeyUIHHWGXLGLHCOV-UHFFFAOYSA-N
MW365.89 g/mol
LogP3.92
Rot. Bonds7

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

N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine (PubChem CID 164899978) has the molecular formula C17H20ClN3O2S and a molecular weight of 365.89 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine
PubChem CID164899978
Molecular FormulaC17H20ClN3O2S
Molecular Weight365.89 g/mol
Exact Mass365.10
IUPAC NameN-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine
SMILESO=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCNC2)s1
InChIInChI=1S/C17H20ClN3O2S/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23/h1-6,14,19H,7-12H2
InChIKeyUIHHWGXLGLHCOV-UHFFFAOYSA-N
XLogP3.92
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 53.92
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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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine (CID 164899978) is N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine is O=[N+]([O-])c1ccc(CN(Cc2ccc(Cl)cc2)CC2CCNC2)s1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine?
The InChIKey is UIHHWGXLGLHCOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O2S/c18-15-3-1-13(2-4-15)10-20(11-14-7-8-19-9-14)12-16-5-6-17(24-16)21(22)23/h1-6,14,19H,7-12H2.
What are the key properties of N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine?
N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine has a molecular weight of 365.89 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-N-[(5-nitrothiophen-2-yl)methyl]-1-pyrrolidin-3-ylmethanamine is sourced from PubChem (CID 164899978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).