3-(4-aminophenyl)-N-hex-5-ynylbutanamide

C16H22N2O — CID 106213111

IUPAC3-(4-aminophenyl)-N-hex-5-ynylbutanamide
SMILESC#CCCCCNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-11-18-16(19)12-13(2)14-7-9-15(17)10-8-14/h1,7-10,13H,4-6,11-12,17H2,2H3,(H,18,19)
InChIKeyFGVNWOQIQJUZFR-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.68
Rot. Bonds7

About 3-(4-aminophenyl)-N-hex-5-ynylbutanamide

3-(4-aminophenyl)-N-hex-5-ynylbutanamide (PubChem CID 106213111) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-hex-5-ynylbutanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-hex-5-ynylbutanamide
PubChem CID106213111
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name3-(4-aminophenyl)-N-hex-5-ynylbutanamide
SMILESC#CCCCCNC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-3-4-5-6-11-18-16(19)12-13(2)14-7-9-15(17)10-8-14/h1,7-10,13H,4-6,11-12,17H2,2H3,(H,18,19)
InChIKeyFGVNWOQIQJUZFR-UHFFFAOYSA-N
XLogP2.68
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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'}

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Related Compounds

N-(4-aminobutyl)-3-(4-aminophenyl)butanamide
CID 104502429
3-(4-aminophenyl)-N-(5-hydroxypentyl)butanamide
CID 107317608
2-(4-aminophenyl)-N-hex-5-ynylacetamide
CID 106208123
3-(4-aminophenyl)-N-[2-(2-methylpropanoylamino)ethyl]butanamide
CID 104502416
3-(4-aminophenyl)-N-[2-(dimethylamino)ethyl]butanamide
CID 113420011
2-(4-aminophenyl)oct-7-yn-4-one
CID 116612816
3-(4-aminophenyl)-N-(2-piperidin-1-ylethyl)butanamide
CID 104502480
ethyl 3-[3-(4-aminophenyl)butanoylamino]propanoate
CID 104502527
3-(4-aminophenyl)-N-[2-(dimethylsulfamoyl)ethyl]butanamide
CID 106337406
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
CID 114161325
3-(4-aminophenyl)-N-[2-[cyclopropyl(methyl)amino]ethyl]butanamide
CID 104502586
3-amino-N-hex-5-ynylpentanamide
CID 106213039

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-hex-5-ynylbutanamide?
The IUPAC name of 3-(4-aminophenyl)-N-hex-5-ynylbutanamide (CID 106213111) is 3-(4-aminophenyl)-N-hex-5-ynylbutanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-hex-5-ynylbutanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-hex-5-ynylbutanamide is C#CCCCCNC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-hex-5-ynylbutanamide?
The InChIKey is FGVNWOQIQJUZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-3-4-5-6-11-18-16(19)12-13(2)14-7-9-15(17)10-8-14/h1,7-10,13H,4-6,11-12,17H2,2H3,(H,18,19).
What are the key properties of 3-(4-aminophenyl)-N-hex-5-ynylbutanamide?
3-(4-aminophenyl)-N-hex-5-ynylbutanamide has a molecular weight of 258.36 g/mol, XLogP of 2.68, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-hex-5-ynylbutanamide is sourced from PubChem (CID 106213111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).