N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine

C16H18N2O2S — CID 61206837

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2S/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-15-9-13-3-2-4-16(13)21-15/h5-9,11,17H,2-4,10H2,1H3
InChIKeyADVGJSVMMLIVAG-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.00
Rot. Bonds5

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine (PubChem CID 61206837) has the molecular formula C16H18N2O2S and a molecular weight of 302.40 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
PubChem CID61206837
Molecular FormulaC16H18N2O2S
Molecular Weight302.40 g/mol
Exact Mass302.11
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C16H18N2O2S/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-15-9-13-3-2-4-16(13)21-15/h5-9,11,17H,2-4,10H2,1H3
InChIKeyADVGJSVMMLIVAG-UHFFFAOYSA-N
XLogP4.00
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.00
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

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 63452368
1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
CID 61207226
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 61208351
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 61207957
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-nitroaniline
CID 61208190
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutan-2-amine
CID 115717106
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63452712
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-2-nitroaniline
CID 61209142
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-ethylphenyl)propan-1-amine
CID 63452238
N-[(3-chlorophenyl)methyl]-1-(4-nitrophenyl)ethanamine
CID 62537905
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-phenylpropan-1-amine
CID 61207209

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine (CID 61206837) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine is CC(NCc1cc2c(s1)CCC2)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine?
The InChIKey is ADVGJSVMMLIVAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2S/c1-11(12-5-7-14(8-6-12)18(19)20)17-10-15-9-13-3-2-4-16(13)21-15/h5-9,11,17H,2-4,10H2,1H3.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine has a molecular weight of 302.40 g/mol, XLogP of 4.00, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine is sourced from PubChem (CID 61206837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).