N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline

C18H19NS — CID 43755560

IUPACN-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(c2cccs2)C2CCCC2)c1
InChIInChI=1S/C18H19NS/c1-2-14-7-5-10-16(13-14)19-18(15-8-3-4-9-15)17-11-6-12-20-17/h1,5-7,10-13,15,18-19H,3-4,8-9H2
InChIKeyITOGJOBVFAZIQZ-UHFFFAOYSA-N
MW281.42 g/mol
LogP5.07
Rot. Bonds4

About N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline

N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline (PubChem CID 43755560) has the molecular formula C18H19NS and a molecular weight of 281.42 g/mol. Its IUPAC name is N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline
PubChem CID43755560
Molecular FormulaC18H19NS
Molecular Weight281.42 g/mol
Exact Mass281.12
IUPAC NameN-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(c2cccs2)C2CCCC2)c1
InChIInChI=1S/C18H19NS/c1-2-14-7-5-10-16(13-14)19-18(15-8-3-4-9-15)17-11-6-12-20-17/h1,5-7,10-13,15,18-19H,3-4,8-9H2
InChIKeyITOGJOBVFAZIQZ-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500281.42
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

2,6-dichloro-N-[cyclopentyl(thiophen-2-yl)methyl]aniline
CID 65469886
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
N-[cyclopentyl(thiophen-2-yl)methyl]-4-methylaniline
CID 43765836
N-(dicyclopropylmethyl)-3-ethynylaniline
CID 43173307
N-[cyclopropyl(thiophen-2-yl)methyl]-2,3-dihydro-1H-inden-5-amine
CID 54983465
N-[cyclopentyl(thiophen-2-yl)methyl]-3-fluoro-4-methoxyaniline
CID 43775939
N-[cyclopentyl(thiophen-2-yl)methyl]cyclopropanamine
CID 43754683
N-[cyclopropyl(thiophen-2-yl)methyl]-3,4,5-trifluoroaniline
CID 62809644
[cyclooctyl(thiophen-2-yl)methyl]hydrazine
CID 105255061
2,6-dibromo-N-[cyclopropyl(thiophen-2-yl)methyl]aniline
CID 107597366
N-[cyclopropyl(thiophen-2-yl)methyl]-4-fluoro-3-methylaniline
CID 62810181
N-[cyclopentyl(thiophen-2-yl)methyl]-2,3,5-trifluoroaniline
CID 63477350

Frequently Asked Questions

What is the IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline?
The IUPAC name of N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline (CID 43755560) is N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline.
What is the SMILES notation for N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline?
The canonical SMILES for N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline is C#Cc1cccc(NC(c2cccs2)C2CCCC2)c1.
What is the InChIKey of N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline?
The InChIKey is ITOGJOBVFAZIQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NS/c1-2-14-7-5-10-16(13-14)19-18(15-8-3-4-9-15)17-11-6-12-20-17/h1,5-7,10-13,15,18-19H,3-4,8-9H2.
What are the key properties of N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline?
N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline has a molecular weight of 281.42 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[cyclopentyl(thiophen-2-yl)methyl]-3-ethynylaniline is sourced from PubChem (CID 43755560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).