3-amino-2-methyl-N-pent-4-ynylpropanamide

C9H16N2O — CID 106221793

IUPAC3-amino-2-methyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(C)CN
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-11-9(12)8(2)7-10/h1,8H,4-7,10H2,2H3,(H,11,12)
InChIKeyFJSFTEDXVHWOBG-UHFFFAOYSA-N
MW168.24 g/mol
LogP0.11
Rot. Bonds5

About 3-amino-2-methyl-N-pent-4-ynylpropanamide

3-amino-2-methyl-N-pent-4-ynylpropanamide (PubChem CID 106221793) has the molecular formula C9H16N2O and a molecular weight of 168.24 g/mol. Its IUPAC name is 3-amino-2-methyl-N-pent-4-ynylpropanamide.

Molecular Properties

Compound Name3-amino-2-methyl-N-pent-4-ynylpropanamide
PubChem CID106221793
Molecular FormulaC9H16N2O
Molecular Weight168.24 g/mol
Exact Mass168.13
IUPAC Name3-amino-2-methyl-N-pent-4-ynylpropanamide
SMILESC#CCCCNC(=O)C(C)CN
InChIInChI=1S/C9H16N2O/c1-3-4-5-6-11-9(12)8(2)7-10/h1,8H,4-7,10H2,2H3,(H,11,12)
InChIKeyFJSFTEDXVHWOBG-UHFFFAOYSA-N
XLogP0.11
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500168.24
LogP ≤ 50.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(methylamino)-N-pent-4-ynylpropanamide
CID 106221794
(2S)-3-amino-N-hexyl-2-methylpropanamide
CID 166872434
3-amino-N-(4-hydroxypentyl)-2-methylpropanamide
CID 106134399
2-bromo-N-hex-5-ynylpropanamide
CID 106211130
3-amino-N-(2-hydroxyethyl)-2-methylpropanamide
CID 54555473
2-cyclopropyl-N-pent-4-ynylpropanamide
CID 103721944
(2R)-2-amino-N-hex-5-ynylpentanamide
CID 106213082
2-amino-N-hex-5-ynylbutanamide
CID 103950447
1-[(3R)-4-methylpent-1-yn-3-yl]-3-pent-4-ynylurea
CID 100690270
(2R)-2-amino-N-hex-5-ynyl-3,3-dimethylbutanamide
CID 106213078
2-(pent-4-ynylamino)-N-(2,2,2-trifluoroethyl)propanamide
CID 103711244
1-butyl-3-pent-4-ynylurea
CID 103708294

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-N-pent-4-ynylpropanamide?
The IUPAC name of 3-amino-2-methyl-N-pent-4-ynylpropanamide (CID 106221793) is 3-amino-2-methyl-N-pent-4-ynylpropanamide.
What is the SMILES notation for 3-amino-2-methyl-N-pent-4-ynylpropanamide?
The canonical SMILES for 3-amino-2-methyl-N-pent-4-ynylpropanamide is C#CCCCNC(=O)C(C)CN.
What is the InChIKey of 3-amino-2-methyl-N-pent-4-ynylpropanamide?
The InChIKey is FJSFTEDXVHWOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O/c1-3-4-5-6-11-9(12)8(2)7-10/h1,8H,4-7,10H2,2H3,(H,11,12).
What are the key properties of 3-amino-2-methyl-N-pent-4-ynylpropanamide?
3-amino-2-methyl-N-pent-4-ynylpropanamide has a molecular weight of 168.24 g/mol, XLogP of 0.11, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-N-pent-4-ynylpropanamide is sourced from PubChem (CID 106221793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).