2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide

C16H22N2O — CID 106230555

IUPAC2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-5-7-14(6-2)18-15(19)16(3,4)12-8-10-13(17)11-9-12/h2,8-11,14H,5,7,17H2,1,3-4H3,(H,18,19)
InChIKeyMFPMLUPGHJFNQP-UHFFFAOYSA-N
MW258.36 g/mol
LogP2.46
Rot. Bonds5

About 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide

2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide (PubChem CID 106230555) has the molecular formula C16H22N2O and a molecular weight of 258.36 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
PubChem CID106230555
Molecular FormulaC16H22N2O
Molecular Weight258.36 g/mol
Exact Mass258.17
IUPAC Name2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide
SMILESC#CC(CCC)NC(=O)C(C)(C)c1ccc(N)cc1
InChIInChI=1S/C16H22N2O/c1-5-7-14(6-2)18-15(19)16(3,4)12-8-10-13(17)11-9-12/h2,8-11,14H,5,7,17H2,1,3-4H3,(H,18,19)
InChIKeyMFPMLUPGHJFNQP-UHFFFAOYSA-N
XLogP2.46
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-aminophenyl)-N-hexan-3-yl-2-methylpropanamide
CID 80556865
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
4-tert-butyl-N-hex-1-yn-3-ylbenzamide
CID 106228291
4-amino-N-[2-(hex-1-yn-3-ylamino)-2-oxoethyl]benzamide
CID 106230565
2-(4-aminophenyl)-N-(4-hydroxybutan-2-yl)-2-methylpropanamide
CID 83176249
2-cyano-N-hex-1-yn-3-yl-2-methylpropanamide
CID 103529089
2-(4-aminophenyl)-N-(1,3-dihydroxypropan-2-yl)-2-methylpropanamide
CID 80556063
2-(4-aminophenyl)-N-(3,3-dimethylbutan-2-yl)-2-methylpropanamide
CID 104828198
2-(4-aminophenyl)-2-methyl-N-(4-methylhexan-2-yl)propanamide
CID 80556155
4-amino-N-hex-1-yn-3-yl-2-methylbenzamide
CID 106223497
(2R)-2-[[2-(4-aminophenyl)-2-methylpropanoyl]amino]-3-hydroxypropanoic acid
CID 80751613
3-amino-N-hex-1-yn-3-ylbenzamide
CID 106223490

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide?
The IUPAC name of 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide (CID 106230555) is 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide?
The canonical SMILES for 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide is C#CC(CCC)NC(=O)C(C)(C)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide?
The InChIKey is MFPMLUPGHJFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O/c1-5-7-14(6-2)18-15(19)16(3,4)12-8-10-13(17)11-9-12/h2,8-11,14H,5,7,17H2,1,3-4H3,(H,18,19).
What are the key properties of 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide?
2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide has a molecular weight of 258.36 g/mol, XLogP of 2.46, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-hex-1-yn-3-yl-2-methylpropanamide is sourced from PubChem (CID 106230555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).