[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine

C21H25N — CID 150614659

IUPAC[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
SMILESCCCCCCc1ccc(C#Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H25N/c1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20/h7-10,13-16H,2-6,17,22H2,1H3
InChIKeyIUQCPYCVVXUDGL-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.67
Rot. Bonds6

About [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine

[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine (PubChem CID 150614659) has the molecular formula C21H25N and a molecular weight of 291.44 g/mol. Its IUPAC name is [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
PubChem CID150614659
Molecular FormulaC21H25N
Molecular Weight291.44 g/mol
Exact Mass291.20
IUPAC Name[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine
SMILESCCCCCCc1ccc(C#Cc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H25N/c1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20/h7-10,13-16H,2-6,17,22H2,1H3
InChIKeyIUQCPYCVVXUDGL-UHFFFAOYSA-N
XLogP4.67
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine 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

1-[2-(4-decylphenyl)ethynyl]-4-[2-(4-hexylphenyl)ethynyl]benzene
CID 19790521
1,2,3,4,5,6-hexakis[2-(4-nonylphenyl)ethynyl]benzene
CID 20581935
1-pentyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 19899704
1-octyl-4-[4-(4-octylphenyl)buta-1,3-diynyl]benzene
CID 100934504
1-bromo-4-[2-(4-nonylphenyl)ethynyl]benzene
CID 71382203
1-methyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 19899706
1-pentyl-4-(2-phenylethynyl)benzene
CID 59931513
1-undecyl-4-[2-[4-[(E)-2-[4-[2-(4-undecylphenyl)ethynyl]phenyl]ethenyl]phenyl]ethynyl]benzene
CID 59413222
1-ethynyl-4-[2-(4-pentylphenyl)ethynyl]benzene
CID 86053598
4-[2-(4-pentylphenyl)ethynyl]benzonitrile
CID 57358257
1-(6-methylheptyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767194
1-(4-methylpentyl)-4-[2-(4-octylphenyl)ethynyl]benzene
CID 139767251

Frequently Asked Questions

What is the IUPAC name of [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine?
The IUPAC name of [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine (CID 150614659) is [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine.
What is the SMILES notation for [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine?
The canonical SMILES for [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine is CCCCCCc1ccc(C#Cc2ccc(CN)cc2)cc1.
What is the InChIKey of [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine?
The InChIKey is IUQCPYCVVXUDGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N/c1-2-3-4-5-6-18-7-9-19(10-8-18)11-12-20-13-15-21(17-22)16-14-20/h7-10,13-16H,2-6,17,22H2,1H3.
What are the key properties of [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine?
[4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine has a molecular weight of 291.44 g/mol, XLogP of 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(4-hexylphenyl)ethynyl]phenyl]methanamine is sourced from PubChem (CID 150614659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).