N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide

C13H16N2O — CID 107990224

IUPACN-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(CCN)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-13(16)15-10-12-6-4-11(5-7-12)8-9-14/h4-7H,8-10,14H2,1H3,(H,15,16)
InChIKeyBEKYOQCNSPHPGF-UHFFFAOYSA-N
MW216.28 g/mol
LogP0.83
Rot. Bonds4

About N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide

N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide (PubChem CID 107990224) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide.

Molecular Properties

Compound NameN-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide
PubChem CID107990224
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC NameN-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide
SMILESCC#CC(=O)NCc1ccc(CCN)cc1
InChIInChI=1S/C13H16N2O/c1-2-3-13(16)15-10-12-6-4-11(5-7-12)8-9-14/h4-7H,8-10,14H2,1H3,(H,15,16)
InChIKeyBEKYOQCNSPHPGF-UHFFFAOYSA-N
XLogP0.83
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(hydroxymethyl)phenyl]methyl]but-2-ynamide
CID 107989017
N-[[3-(hydroxymethyl)phenyl]methyl]but-2-ynamide
CID 106741557
propyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 112738600
4-[[4-(2-aminoethyl)phenyl]methylamino]-4-oxobutanoic acid
CID 153379116
N-[[4-(2-aminoethyl)phenyl]methyl]-2-methylcyclopropane-1-carboxamide
CID 62501487
2-methylpropyl N-[[4-(2-aminoethyl)phenyl]methyl]carbamate
CID 55079122
N-[[4-(2-aminoethyl)phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106827980
N-[[4-(2-aminoethyl)phenyl]methyl]-4-chloro-3-methylbenzamide
CID 115736978
methyl 5-[(but-2-ynoylamino)methyl]-2-methoxybenzoate
CID 146076174
N-[[4-(2-aminoethyl)phenyl]methyl]-5-methylthiophene-2-carboxamide
CID 62502316
1-[[4-(2-aminoethyl)phenyl]methyl]-3-cyclopropylurea
CID 55104129
N-[[4-(2-aminoethyl)phenyl]methyl]pyrrolidine-1-carboxamide
CID 79161738

Frequently Asked Questions

What is the IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide?
The IUPAC name of N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide (CID 107990224) is N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide.
What is the SMILES notation for N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide?
The canonical SMILES for N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide is CC#CC(=O)NCc1ccc(CCN)cc1.
What is the InChIKey of N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide?
The InChIKey is BEKYOQCNSPHPGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-2-3-13(16)15-10-12-6-4-11(5-7-12)8-9-14/h4-7H,8-10,14H2,1H3,(H,15,16).
What are the key properties of N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide?
N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide has a molecular weight of 216.28 g/mol, XLogP of 0.83, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2-aminoethyl)phenyl]methyl]but-2-ynamide is sourced from PubChem (CID 107990224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).