N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine

C13H17NO — CID 63654869

IUPACN-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cccc(OCC)c1
InChIInChI=1S/C13H17NO/c1-3-5-9-14-11-12-7-6-8-13(10-12)15-4-2/h1,6-8,10,14H,4-5,9,11H2,2H3
InChIKeyPZKUYDRYUKULJO-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.20
Rot. Bonds6

About N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine

N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine (PubChem CID 63654869) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
PubChem CID63654869
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC NameN-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
SMILESC#CCCNCc1cccc(OCC)c1
InChIInChI=1S/C13H17NO/c1-3-5-9-14-11-12-7-6-8-13(10-12)15-4-2/h1,6-8,10,14H,4-5,9,11H2,2H3
InChIKeyPZKUYDRYUKULJO-UHFFFAOYSA-N
XLogP2.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
CID 60873507
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
N-[(3-pent-4-ynoxyphenyl)methyl]propan-1-amine
CID 113374110
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
N-[(3-ethoxyphenyl)methyl]-2-ethylsulfonylethanamine
CID 60871815
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-[(3-ethoxyphenyl)methyl]-3-methylsulfonylpropan-1-amine
CID 54905042
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
2-[2-[(3-ethoxyphenyl)methylamino]ethylamino]ethanol;dihydrochloride
CID 17295669
N'-[(3-ethoxyphenyl)methyl]butane-1,4-diamine
CID 60895275
N-[(3-ethoxyphenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 60872169

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine (CID 63654869) is N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine is C#CCCNCc1cccc(OCC)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine?
The InChIKey is PZKUYDRYUKULJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-5-9-14-11-12-7-6-8-13(10-12)15-4-2/h1,6-8,10,14H,4-5,9,11H2,2H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine?
N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine has a molecular weight of 203.28 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine is sourced from PubChem (CID 63654869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).