3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide

C15H20N2O — CID 114161325

IUPAC3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
SMILESC#CC(CC)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O/c1-4-14(5-2)17-15(18)10-11(3)12-6-8-13(16)9-7-12/h1,6-9,11,14H,5,10,16H2,2-3H3,(H,17,18)
InChIKeyPMVDCMNQCQZSPW-UHFFFAOYSA-N
MW244.34 g/mol
LogP2.29
Rot. Bonds5

About 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide

3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide (PubChem CID 114161325) has the molecular formula C15H20N2O and a molecular weight of 244.34 g/mol. Its IUPAC name is 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide.

Molecular Properties

Compound Name3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
PubChem CID114161325
Molecular FormulaC15H20N2O
Molecular Weight244.34 g/mol
Exact Mass244.16
IUPAC Name3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide
SMILESC#CC(CC)NC(=O)CC(C)c1ccc(N)cc1
InChIInChI=1S/C15H20N2O/c1-4-14(5-2)17-15(18)10-11(3)12-6-8-13(16)9-7-12/h1,6-9,11,14H,5,10,16H2,2-3H3,(H,17,18)
InChIKeyPMVDCMNQCQZSPW-UHFFFAOYSA-N
XLogP2.29
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.34
LogP ≤ 52.29
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

3-amino-N-pent-1-yn-3-ylbutanamide
CID 106230437
3-(4-aminophenyl)-N-[1-(ethylamino)-1-oxopropan-2-yl]butanamide
CID 104502196
2-[3-(4-aminophenyl)butanoylamino]butanedioic acid
CID 104502890
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
2-[3-(4-aminophenyl)butanoylamino]-3-hydroxybutanoic acid
CID 104502367
3-(4-aminophenyl)-N-(1-methylsulfonylpropan-2-yl)butanamide
CID 104502707
(2S)-2-[3-(4-aminophenyl)butanoylamino]-4-methylpentanoic acid
CID 104502398
3-(4-aminophenyl)-N-hex-5-ynylbutanamide
CID 106213111
2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 104502412
(2R)-2-[3-(4-aminophenyl)butanoylamino]-4-hydroxybutanoic acid
CID 107825145
2-(4-aminophenyl)-N-hex-1-yn-3-ylacetamide
CID 106223446
4-[3-(4-aminophenyl)butanoylamino]-3-methylbutanoic acid
CID 104502854

Frequently Asked Questions

What is the IUPAC name of 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide?
The IUPAC name of 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide (CID 114161325) is 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide.
What is the SMILES notation for 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide?
The canonical SMILES for 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide is C#CC(CC)NC(=O)CC(C)c1ccc(N)cc1.
What is the InChIKey of 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide?
The InChIKey is PMVDCMNQCQZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O/c1-4-14(5-2)17-15(18)10-11(3)12-6-8-13(16)9-7-12/h1,6-9,11,14H,5,10,16H2,2-3H3,(H,17,18).
What are the key properties of 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide?
3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide has a molecular weight of 244.34 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-aminophenyl)-N-pent-1-yn-3-ylbutanamide is sourced from PubChem (CID 114161325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).