N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline

C16H17NS — CID 61334720

IUPACN-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2ccc(CC)s2)c1
InChIInChI=1S/C16H17NS/c1-4-13-7-6-8-14(11-13)17-12(3)16-10-9-15(5-2)18-16/h1,6-12,17H,5H2,2-3H3
InChIKeyKBXMHIJXJRPKBR-UHFFFAOYSA-N
MW255.39 g/mol
LogP4.46
Rot. Bonds4

About N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline

N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline (PubChem CID 61334720) has the molecular formula C16H17NS and a molecular weight of 255.39 g/mol. Its IUPAC name is N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline.

Molecular Properties

Compound NameN-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
PubChem CID61334720
Molecular FormulaC16H17NS
Molecular Weight255.39 g/mol
Exact Mass255.11
IUPAC NameN-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline
SMILESC#Cc1cccc(NC(C)c2ccc(CC)s2)c1
InChIInChI=1S/C16H17NS/c1-4-13-7-6-8-14(11-13)17-12(3)16-10-9-15(5-2)18-16/h1,6-12,17H,5H2,2-3H3
InChIKeyKBXMHIJXJRPKBR-UHFFFAOYSA-N
XLogP4.46
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.39
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[1-(5-ethylthiophen-2-yl)ethyl]-3-methoxyaniline
CID 61333163
N-[3-[1-(5-ethylthiophen-2-yl)ethylamino]phenyl]acetamide
CID 61335117
3-ethynyl-N-(1-thiophen-2-ylethyl)aniline
CID 43189637
N-[1-(5-ethylthiophen-2-yl)ethyl]naphthalen-2-amine
CID 63425907
N-[1-(5-ethylthiophen-2-yl)ethyl]-3,4-dimethoxyaniline
CID 61334130
3-chloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-methylaniline
CID 55186067
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198
3-bromo-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 104775686
3,5-dichloro-N-[1-(5-ethylthiophen-2-yl)ethyl]-4-fluoroaniline
CID 107572802
N-[1-(2,5-dimethyl-1,3-thiazol-4-yl)ethyl]-3-ethynylaniline
CID 43200554
1-N-[1-(5-ethylthiophen-2-yl)ethyl]-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 115376974
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline?
The IUPAC name of N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline (CID 61334720) is N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline.
What is the SMILES notation for N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline?
The canonical SMILES for N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline is C#Cc1cccc(NC(C)c2ccc(CC)s2)c1.
What is the InChIKey of N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline?
The InChIKey is KBXMHIJXJRPKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NS/c1-4-13-7-6-8-14(11-13)17-12(3)16-10-9-15(5-2)18-16/h1,6-12,17H,5H2,2-3H3.
What are the key properties of N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline?
N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline has a molecular weight of 255.39 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-ethylthiophen-2-yl)ethyl]-3-ethynylaniline is sourced from PubChem (CID 61334720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).