N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline

C14H15NO — CID 62065052

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCC2CCC=CO2)c1
InChIInChI=1S/C14H15NO/c1-2-12-6-5-7-13(10-12)15-11-14-8-3-4-9-16-14/h1,4-7,9-10,14-15H,3,8,11H2
InChIKeyODUFHXWRDNVDML-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.77
Rot. Bonds3

About N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline (PubChem CID 62065052) has the molecular formula C14H15NO and a molecular weight of 213.28 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
PubChem CID62065052
Molecular FormulaC14H15NO
Molecular Weight213.28 g/mol
Exact Mass213.12
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline
SMILESC#Cc1cccc(NCC2CCC=CO2)c1
InChIInChI=1S/C14H15NO/c1-2-12-6-5-7-13(10-12)15-11-14-8-3-4-9-16-14/h1,4-7,9-10,14-15H,3,8,11H2
InChIKeyODUFHXWRDNVDML-UHFFFAOYSA-N
XLogP2.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline 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

4-[3-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]butanenitrile
CID 62065096
3-ethynyl-N-(oxan-4-ylmethyl)aniline
CID 62384937
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
N-(3,4-dihydro-2H-pyran-2-ylmethyl)thiophen-3-amine
CID 66350323
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
4-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-fluoroaniline
CID 65433520
3-ethynyl-N-[(2-methylcyclopropyl)methyl]aniline
CID 130617398
3-ethynyl-N-[(4-methylmorpholin-2-yl)methyl]aniline
CID 79172463
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 62064398
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,3-dihydro-1-benzofuran-5-amine
CID 62064568
2-chloro-5-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoic acid
CID 62065988
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methyl-1,3-benzoxazol-5-amine
CID 62066523

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline (CID 62065052) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline is C#Cc1cccc(NCC2CCC=CO2)c1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline?
The InChIKey is ODUFHXWRDNVDML-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO/c1-2-12-6-5-7-13(10-12)15-11-14-8-3-4-9-16-14/h1,4-7,9-10,14-15H,3,8,11H2.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline has a molecular weight of 213.28 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-3-ethynylaniline is sourced from PubChem (CID 62065052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).