1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine

C15H16N2O2S — CID 60811025

IUPAC1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1cc(CNC(c2ccccc2)C2CC2)cs1
InChIInChI=1S/C15H16N2O2S/c18-17(19)14-8-11(10-20-14)9-16-15(13-6-7-13)12-4-2-1-3-5-12/h1-5,8,10,13,15-16H,6-7,9H2
InChIKeyRSOOLOCYTXOUFH-UHFFFAOYSA-N
MW288.37 g/mol
LogP3.90
Rot. Bonds6

About 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine

1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine (PubChem CID 60811025) has the molecular formula C15H16N2O2S and a molecular weight of 288.37 g/mol. Its IUPAC name is 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine.

Molecular Properties

Compound Name1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine
PubChem CID60811025
Molecular FormulaC15H16N2O2S
Molecular Weight288.37 g/mol
Exact Mass288.09
IUPAC Name1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine
SMILESO=[N+]([O-])c1cc(CNC(c2ccccc2)C2CC2)cs1
InChIInChI=1S/C15H16N2O2S/c18-17(19)14-8-11(10-20-14)9-16-15(13-6-7-13)12-4-2-1-3-5-12/h1-5,8,10,13,15-16H,6-7,9H2
InChIKeyRSOOLOCYTXOUFH-UHFFFAOYSA-N
XLogP3.90
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(3R)-3-[(5-nitrothiophen-3-yl)methylamino]-3-phenylpropan-1-ol
CID 111449899
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
N-[(5-nitrothiophen-3-yl)methyl]-2,3-dihydro-1H-inden-2-amine
CID 103830677
N-[(5-nitrothiophen-3-yl)methyl]-1-pyridin-2-ylethanamine
CID 60810570
N-[(5-nitrothiophen-3-yl)methyl]methanesulfonamide
CID 67290600
N-[(5-nitrothiophen-3-yl)methyl]pentan-2-amine
CID 60810715
N-[(5-nitrothiophen-3-yl)methyl]-1-(thiolan-3-yl)methanamine
CID 107295477
1-(4-ethoxyphenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 60811027
1-(2-bromophenyl)-N-[(5-nitrothiophen-3-yl)methyl]methanamine
CID 61402045
1-methoxy-3-methyl-N-[(5-nitrothiophen-3-yl)methyl]butan-2-amine
CID 65047245
(2R)-N-[(5-nitrothiophen-3-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 94202076
N-(furan-2-ylmethyl)-2-[(5-nitrothiophen-3-yl)methylamino]propanamide
CID 119128988

Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine?
The IUPAC name of 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine (CID 60811025) is 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine.
What is the SMILES notation for 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine?
The canonical SMILES for 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine is O=[N+]([O-])c1cc(CNC(c2ccccc2)C2CC2)cs1.
What is the InChIKey of 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine?
The InChIKey is RSOOLOCYTXOUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O2S/c18-17(19)14-8-11(10-20-14)9-16-15(13-6-7-13)12-4-2-1-3-5-12/h1-5,8,10,13,15-16H,6-7,9H2.
What are the key properties of 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine?
1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine has a molecular weight of 288.37 g/mol, XLogP of 3.90, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-N-[(5-nitrothiophen-3-yl)methyl]-1-phenylmethanamine is sourced from PubChem (CID 60811025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).