3-ethynyl-N-(oxan-4-ylmethyl)aniline

C14H17NO — CID 62384937

IUPAC3-ethynyl-N-(oxan-4-ylmethyl)aniline
SMILESC#Cc1cccc(NCC2CCOCC2)c1
InChIInChI=1S/C14H17NO/c1-2-12-4-3-5-14(10-12)15-11-13-6-8-16-9-7-13/h1,3-5,10,13,15H,6-9,11H2
InChIKeyJYVGBJLEAGOUKB-UHFFFAOYSA-N
MW215.30 g/mol
LogP2.51
Rot. Bonds3

About 3-ethynyl-N-(oxan-4-ylmethyl)aniline

3-ethynyl-N-(oxan-4-ylmethyl)aniline (PubChem CID 62384937) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is 3-ethynyl-N-(oxan-4-ylmethyl)aniline.

Molecular Properties

Compound Name3-ethynyl-N-(oxan-4-ylmethyl)aniline
PubChem CID62384937
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name3-ethynyl-N-(oxan-4-ylmethyl)aniline
SMILESC#Cc1cccc(NCC2CCOCC2)c1
InChIInChI=1S/C14H17NO/c1-2-12-4-3-5-14(10-12)15-11-13-6-8-16-9-7-13/h1,3-5,10,13,15H,6-9,11H2
InChIKeyJYVGBJLEAGOUKB-UHFFFAOYSA-N
XLogP2.51
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(oxolan-3-ylmethylamino)benzonitrile
CID 43194445
3-(oxan-4-ylmethylamino)benzaldehyde
CID 139402350
3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 130617398
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172463
3-chloro-4-iodo-N-(oxan-4-ylmethyl)aniline
CID 166607236
3-(1,3-dioxan-4-ylmethylamino)benzonitrile
CID 81102664
3-ethynyl-N-(2-fluoroethyl)aniline
CID 80700246
5-(3-ethynylphenyl)-2-(oxan-4-ylmethyl)pyridine
CID 143958220
2-[3-(oxolan-3-ylmethylamino)phenoxy]acetonitrile
CID 43721253
3-(methoxymethyl)-N-(oxolan-3-ylmethyl)aniline
CID 43672256
3-bromo-5-(oxan-4-ylmethylamino)benzonitrile
CID 102816464

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-(oxan-4-ylmethyl)aniline?
The IUPAC name of 3-ethynyl-N-(oxan-4-ylmethyl)aniline (CID 62384937) is 3-ethynyl-N-(oxan-4-ylmethyl)aniline.
What is the SMILES notation for 3-ethynyl-N-(oxan-4-ylmethyl)aniline?
The canonical SMILES for 3-ethynyl-N-(oxan-4-ylmethyl)aniline is C#Cc1cccc(NCC2CCOCC2)c1.
What is the InChIKey of 3-ethynyl-N-(oxan-4-ylmethyl)aniline?
The InChIKey is JYVGBJLEAGOUKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO/c1-2-12-4-3-5-14(10-12)15-11-13-6-8-16-9-7-13/h1,3-5,10,13,15H,6-9,11H2.
What are the key properties of 3-ethynyl-N-(oxan-4-ylmethyl)aniline?
3-ethynyl-N-(oxan-4-ylmethyl)aniline has a molecular weight of 215.30 g/mol, XLogP of 2.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-(oxan-4-ylmethyl)aniline is sourced from PubChem (CID 62384937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).