4-hex-1-ynylaniline

C12H15N — CID 11845914

IUPAC4-hex-1-ynylaniline
SMILESCCCCC#Cc1ccc(N)cc1
InChIInChI=1S/C12H15N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-4,13H2,1H3
InChIKeyZGKAZKABNFZLQI-UHFFFAOYSA-N
MW173.26 g/mol
LogP2.81
Rot. Bonds2

About 4-hex-1-ynylaniline

4-hex-1-ynylaniline (PubChem CID 11845914) has the molecular formula C12H15N and a molecular weight of 173.26 g/mol. Its IUPAC name is 4-hex-1-ynylaniline.

Molecular Properties

Compound Name4-hex-1-ynylaniline
PubChem CID11845914
Molecular FormulaC12H15N
Molecular Weight173.26 g/mol
Exact Mass173.12
IUPAC Name4-hex-1-ynylaniline
SMILESCCCCC#Cc1ccc(N)cc1
InChIInChI=1S/C12H15N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-4,13H2,1H3
InChIKeyZGKAZKABNFZLQI-UHFFFAOYSA-N
XLogP2.81
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.26
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 4-hex-1-ynylaniline 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-ethynyl-4-hex-1-ynylbenzene
CID 19050497
(4-hex-1-ynylphenyl)methanol
CID 101212882
1-fluoro-4-(4-hex-1-ynylphenyl)benzene
CID 19386407
1-hex-1-ynyl-4-(trifluoromethyl)benzene
CID 11736275
1-hex-1-ynyl-4-[2-(4-methoxyphenyl)ethynyl]benzene
CID 67827439
1-non-1-ynyl-4-propan-2-ylbenzene
CID 146003569
1-(4-hex-1-ynylphenyl)butan-2-amine
CID 170888706
1-chloro-4-dodec-1-ynylbenzene
CID 146003040
4-[2-(4-hex-1-ynylphenyl)ethyl]benzenethiol
CID 173376467
1-hexoxy-4-[2-(4-hex-1-ynylphenyl)ethynyl]benzene
CID 67827311
tridec-1-ynylbenzene
CID 19991064
1-hept-1-ynyl-4-[2-(4-propylphenyl)ethynyl]benzene
CID 14439222

Frequently Asked Questions

What is the IUPAC name of 4-hex-1-ynylaniline?
The IUPAC name of 4-hex-1-ynylaniline (CID 11845914) is 4-hex-1-ynylaniline.
What is the SMILES notation for 4-hex-1-ynylaniline?
The canonical SMILES for 4-hex-1-ynylaniline is CCCCC#Cc1ccc(N)cc1.
What is the InChIKey of 4-hex-1-ynylaniline?
The InChIKey is ZGKAZKABNFZLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N/c1-2-3-4-5-6-11-7-9-12(13)10-8-11/h7-10H,2-4,13H2,1H3.
What are the key properties of 4-hex-1-ynylaniline?
4-hex-1-ynylaniline has a molecular weight of 173.26 g/mol, XLogP of 2.81, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hex-1-ynylaniline is sourced from PubChem (CID 11845914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).