2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide

C14H20N2O2 — CID 112501590

IUPAC2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1ccc(NC(=O)C(N)C(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-4-9-18-12-7-5-11(6-8-12)16-14(17)13(15)10(2)3/h4-8,10,13H,1,9,15H2,2-3H3,(H,16,17)
InChIKeyJXYMSKDTFFCOBG-UHFFFAOYSA-N
MW248.33 g/mol
LogP2.17
Rot. Bonds6

About 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide

2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide (PubChem CID 112501590) has the molecular formula C14H20N2O2 and a molecular weight of 248.33 g/mol. Its IUPAC name is 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide.

Molecular Properties

Compound Name2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
PubChem CID112501590
Molecular FormulaC14H20N2O2
Molecular Weight248.33 g/mol
Exact Mass248.15
IUPAC Name2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide
SMILESC=CCOc1ccc(NC(=O)C(N)C(C)C)cc1
InChIInChI=1S/C14H20N2O2/c1-4-9-18-12-7-5-11(6-8-12)16-14(17)13(15)10(2)3/h4-8,10,13H,1,9,15H2,2-3H3,(H,16,17)
InChIKeyJXYMSKDTFFCOBG-UHFFFAOYSA-N
XLogP2.17
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.33
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-methyl-N-(3-prop-2-enoxyphenyl)butanamide
CID 39350922
2-amino-N-(4-ethoxyphenyl)-3-methylbutanamide;hydrochloride
CID 119261958
methyl 2-[4-[[(2R)-2-amino-3-methylbutanoyl]amino]phenoxy]acetate
CID 79011577
(2R)-2-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-3-methylbutanamide
CID 79013043
(2S)-2-(4-methoxyphenoxy)-N-(4-prop-2-enoxyphenyl)propanamide
CID 9234546
2-phenoxy-N-(4-prop-2-enoxyphenyl)propanamide
CID 4952534
2-amino-3-methyl-N-(4-propan-2-yloxyphenyl)butanamide;hydrochloride
CID 119280468
(2R)-2-(4-tert-butylphenoxy)-N-(4-prop-2-enoxyphenyl)propanamide
CID 26075067
4-[[(2S,3R)-2-amino-3-prop-2-enoxybutanoyl]amino]benzoic acid
CID 90349208
2-(2,6-dimethylphenoxy)-N-(4-prop-2-enoxyphenyl)propanamide
CID 4958570
2-amino-N-(4-propoxyphenyl)propanamide
CID 62327124
4-propan-2-yl-N-(4-prop-2-enoxyphenyl)benzamide
CID 17177445

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide?
The IUPAC name of 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide (CID 112501590) is 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide.
What is the SMILES notation for 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide?
The canonical SMILES for 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide is C=CCOc1ccc(NC(=O)C(N)C(C)C)cc1.
What is the InChIKey of 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide?
The InChIKey is JXYMSKDTFFCOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O2/c1-4-9-18-12-7-5-11(6-8-12)16-14(17)13(15)10(2)3/h4-8,10,13H,1,9,15H2,2-3H3,(H,16,17).
What are the key properties of 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide?
2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide has a molecular weight of 248.33 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-N-(4-prop-2-enoxyphenyl)butanamide is sourced from PubChem (CID 112501590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).