3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline

C14H18N2O — CID 79172463

IUPAC3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
SMILESC#Cc1cccc(NCC2CN(C)CCO2)c1
InChIInChI=1S/C14H18N2O/c1-3-12-5-4-6-13(9-12)15-10-14-11-16(2)7-8-17-14/h1,4-6,9,14-15H,7-8,10-11H2,2H3
InChIKeyIWAJRLYRPSFQKL-UHFFFAOYSA-N
MW230.31 g/mol
LogP1.41
Rot. Bonds3

About 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline

3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline (PubChem CID 79172463) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
PubChem CID79172463
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC Name3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
SMILESC#Cc1cccc(NCC2CN(C)CCO2)c1
InChIInChI=1S/C14H18N2O/c1-3-12-5-4-6-13(9-12)15-10-14-11-16(2)7-8-17-14/h1,4-6,9,14-15H,7-8,10-11H2,2H3
InChIKeyIWAJRLYRPSFQKL-UHFFFAOYSA-N
XLogP1.41
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(methoxymethyl)-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79171120
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
3,5-difluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79171790
3-chloro-4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 83107478
2-fluoro-4-[(4-methylmorpholin-2-yl)methylamino]benzonitrile
CID 115367637
4-fluoro-N-[(4-methylmorpholin-2-yl)methyl]-3-(trifluoromethyl)aniline
CID 79171600
3-fluoro-4-methoxy-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172561
3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 130617398
4,6-dimethyl-N-[(4-methylmorpholin-2-yl)methyl]pyrimidin-2-amine
CID 78952498
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
CID 62065052
N-[(4-methylmorpholin-2-yl)methyl]-3-phenylprop-2-yn-1-amine
CID 79071101
2-amino-5-[(4-methylmorpholin-2-yl)methylamino]benzamide
CID 79071800

Frequently Asked Questions

What is the IUPAC name of 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline?
The IUPAC name of 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline (CID 79172463) is 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline.
What is the SMILES notation for 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline?
The canonical SMILES for 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline is C#Cc1cccc(NCC2CN(C)CCO2)c1.
What is the InChIKey of 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline?
The InChIKey is IWAJRLYRPSFQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-3-12-5-4-6-13(9-12)15-10-14-11-16(2)7-8-17-14/h1,4-6,9,14-15H,7-8,10-11H2,2H3.
What are the key properties of 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline?
3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline has a molecular weight of 230.31 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline is sourced from PubChem (CID 79172463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).