3-ethynyl-N-(4-propan-2-ylphenyl)aniline

C17H17N — CID 155290560

IUPAC3-ethynyl-N-(4-propan-2-ylphenyl)aniline
SMILESC#Cc1cccc(Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H17N/c1-4-14-6-5-7-17(12-14)18-16-10-8-15(9-11-16)13(2)3/h1,5-13,18H,2-3H3
InChIKeyMOUVBQUJHQOZSH-UHFFFAOYSA-N
MW235.33 g/mol
LogP4.53
Rot. Bonds3

About 3-ethynyl-N-(4-propan-2-ylphenyl)aniline

3-ethynyl-N-(4-propan-2-ylphenyl)aniline (PubChem CID 155290560) has the molecular formula C17H17N and a molecular weight of 235.33 g/mol. Its IUPAC name is 3-ethynyl-N-(4-propan-2-ylphenyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(4-propan-2-ylphenyl)aniline
PubChem CID155290560
Molecular FormulaC17H17N
Molecular Weight235.33 g/mol
Exact Mass235.14
IUPAC Name3-ethynyl-N-(4-propan-2-ylphenyl)aniline
SMILESC#Cc1cccc(Nc2ccc(C(C)C)cc2)c1
InChIInChI=1S/C17H17N/c1-4-14-6-5-7-17(12-14)18-16-10-8-15(9-11-16)13(2)3/h1,5-13,18H,2-3H3
InChIKeyMOUVBQUJHQOZSH-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 3-ethynyl-N-(4-propan-2-ylphenyl)aniline 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-[3-(1-aminoethyl)phenyl]-3-ethynylaniline
CID 129131490
1-N,4-N-bis(4-propan-2-ylphenyl)benzene-1,4-diamine
CID 71359938
N-(3-ethynylphenyl)-2-(4-propan-2-ylphenoxy)acetamide
CID 46420198
3-ethynyl-N-[1-(4-fluorophenyl)ethyl]aniline
CID 43189639
4-[1-(3-ethynylanilino)ethyl]phenol
CID 43189626
N-[1-(5-chlorothiophen-3-yl)ethyl]-3-ethynylaniline
CID 114082603
3,5-di(propan-2-yl)-N-(4-propan-2-ylphenyl)aniline
CID 177290097
cumene;N-phenylaniline
CID 22645781
2,6-dibromo-N-(4-propan-2-ylphenyl)aniline
CID 121004901
2-N-(3-ethynylphenyl)propane-1,2-diamine
CID 82503374
N-chloro-3-ethynylaniline
CID 121296947
3-ethynyl-N-[1-(4-propylphenyl)ethyl]aniline
CID 43101198

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(4-propan-2-ylphenyl)aniline?
The IUPAC name of 3-ethynyl-N-(4-propan-2-ylphenyl)aniline (CID 155290560) is 3-ethynyl-N-(4-propan-2-ylphenyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(4-propan-2-ylphenyl)aniline?
The canonical SMILES for 3-ethynyl-N-(4-propan-2-ylphenyl)aniline is C#Cc1cccc(Nc2ccc(C(C)C)cc2)c1.
What is the InChIKey of 3-ethynyl-N-(4-propan-2-ylphenyl)aniline?
The InChIKey is MOUVBQUJHQOZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N/c1-4-14-6-5-7-17(12-14)18-16-10-8-15(9-11-16)13(2)3/h1,5-13,18H,2-3H3.
What are the key properties of 3-ethynyl-N-(4-propan-2-ylphenyl)aniline?
3-ethynyl-N-(4-propan-2-ylphenyl)aniline has a molecular weight of 235.33 g/mol, XLogP of 4.53, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(4-propan-2-ylphenyl)aniline is sourced from PubChem (CID 155290560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).