N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine

C12H15NO — CID 60873507

IUPACN-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(OCC)c1
InChIInChI=1S/C12H15NO/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h1,5-7,9,13H,4,8,10H2,2H3
InChIKeyMVPVRCOCDYEJIS-UHFFFAOYSA-N
MW189.26 g/mol
LogP1.81
Rot. Bonds5

About N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine

N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine (PubChem CID 60873507) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
PubChem CID60873507
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC NameN-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine
SMILESC#CCNCc1cccc(OCC)c1
InChIInChI=1S/C12H15NO/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h1,5-7,9,13H,4,8,10H2,2H3
InChIKeyMVPVRCOCDYEJIS-UHFFFAOYSA-N
XLogP1.81
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 51.81
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'}

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Related Compounds

N-[(3-ethoxyphenyl)methyl]but-3-yn-1-amine
CID 63654869
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
3-[(3-ethoxyphenyl)methylamino]propanenitrile
CID 60872565
1-but-3-ynyl-3-ethoxybenzene
CID 164663959
4-[[(3-ethoxyphenyl)methylamino]methyl]phenol
CID 60777598
N-[(3-ethoxyphenyl)methyl]pentan-1-amine
CID 4717531
N-[(3-ethoxyphenyl)methyl]-1-pyridin-4-ylmethanamine
CID 2227150
1-(3-ethoxyphenyl)-N-(pyrimidin-5-ylmethyl)methanamine
CID 62760835
N-[(3-ethoxyphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570264
N-[(3-ethoxyphenyl)methyl]heptan-1-amine
CID 4717571
N-ethoxy-1-(3-ethoxyphenyl)methanamine
CID 82709882
1-(3-ethoxyphenyl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 103724266

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine (CID 60873507) is N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine is C#CCNCc1cccc(OCC)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine?
The InChIKey is MVPVRCOCDYEJIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-8-13-10-11-6-5-7-12(9-11)14-4-2/h1,5-7,9,13H,4,8,10H2,2H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine?
N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine has a molecular weight of 189.26 g/mol, XLogP of 1.81, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]prop-2-yn-1-amine is sourced from PubChem (CID 60873507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).