3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide

C14H18N2O2 — CID 113250252

IUPAC3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
SMILESC#CCOc1ccccc1CNC(C)CC(N)=O
InChIInChI=1S/C14H18N2O2/c1-3-8-18-13-7-5-4-6-12(13)10-16-11(2)9-14(15)17/h1,4-7,11,16H,8-10H2,2H3,(H2,15,17)
InChIKeyPZNDEHWMGVZWRM-UHFFFAOYSA-N
MW246.31 g/mol
LogP1.05
Rot. Bonds7

About 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide

3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide (PubChem CID 113250252) has the molecular formula C14H18N2O2 and a molecular weight of 246.31 g/mol. Its IUPAC name is 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide.

Molecular Properties

Compound Name3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
PubChem CID113250252
Molecular FormulaC14H18N2O2
Molecular Weight246.31 g/mol
Exact Mass246.14
IUPAC Name3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide
SMILESC#CCOc1ccccc1CNC(C)CC(N)=O
InChIInChI=1S/C14H18N2O2/c1-3-8-18-13-7-5-4-6-12(13)10-16-11(2)9-14(15)17/h1,4-7,11,16H,8-10H2,2H3,(H2,15,17)
InChIKeyPZNDEHWMGVZWRM-UHFFFAOYSA-N
XLogP1.05
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-methyl-2-[(2-prop-2-ynoxyphenyl)methylamino]pentanoate
CID 43688899
N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 28610201
1-methylsulfanyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-2-amine
CID 113472717
N-propyl-2-[(2-prop-2-ynoxyphenyl)methylamino]propanamide
CID 43221810
2-[(2-prop-2-ynoxyphenyl)methylamino]acetamide
CID 28607461
N-[(2-prop-2-ynoxyphenyl)methyl]octan-2-amine
CID 43220796
(1S)-1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]ethanamine
CID 28609857
(1R)-N-[(2-prop-2-ynoxyphenyl)methyl]-1-pyridin-2-ylethanamine
CID 28648846
methyl 2-[(5-bromo-2-prop-2-ynoxyphenyl)methylamino]propanoate
CID 60781986
1-phenyl-N-[(2-prop-2-ynoxyphenyl)methyl]propan-1-amine
CID 62048226
1,1-dicyclopropyl-N-[(2-prop-2-ynoxyphenyl)methyl]methanamine
CID 28661521
3-[(2-pyrrolidin-1-ylphenyl)methylamino]butanamide
CID 115676792

Frequently Asked Questions

What is the IUPAC name of 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide?
The IUPAC name of 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide (CID 113250252) is 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide.
What is the SMILES notation for 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide?
The canonical SMILES for 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide is C#CCOc1ccccc1CNC(C)CC(N)=O.
What is the InChIKey of 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide?
The InChIKey is PZNDEHWMGVZWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2/c1-3-8-18-13-7-5-4-6-12(13)10-16-11(2)9-14(15)17/h1,4-7,11,16H,8-10H2,2H3,(H2,15,17).
What are the key properties of 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide?
3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide has a molecular weight of 246.31 g/mol, XLogP of 1.05, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-prop-2-ynoxyphenyl)methylamino]butanamide is sourced from PubChem (CID 113250252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).