propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate

C16H21NO3 — CID 62064207

IUPACpropan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NCC2CCC=CO2)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)20-16(18)13-6-8-14(9-7-13)17-11-15-5-3-4-10-19-15/h4,6-10,12,15,17H,3,5,11H2,1-2H3
InChIKeyCIHZTMKYWNQNJB-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.36
Rot. Bonds5

About propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate

propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate (PubChem CID 62064207) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate.

Molecular Properties

Compound Namepropan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
PubChem CID62064207
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Namepropan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
SMILESCC(C)OC(=O)c1ccc(NCC2CCC=CO2)cc1
InChIInChI=1S/C16H21NO3/c1-12(2)20-16(18)13-6-8-14(9-7-13)17-11-15-5-3-4-10-19-15/h4,6-10,12,15,17H,3,5,11H2,1-2H3
InChIKeyCIHZTMKYWNQNJB-UHFFFAOYSA-N
XLogP3.36
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate 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-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-propan-2-yloxyaniline
CID 62064376
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-(2-methoxyethoxy)aniline
CID 55030880
propan-2-yl 4-[(1-methylpiperidin-4-yl)methylamino]benzoate
CID 62655829
3-[4-(3,4-dihydro-2H-pyran-2-ylmethylamino)phenoxy]propanamide
CID 62066716
propan-2-yl 4-[[2-[(1S)-cyclopent-2-en-1-yl]acetyl]amino]benzoate
CID 31011292
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-pyrrolidin-1-ylaniline
CID 62064398
N-(3,4-dihydro-2H-pyran-2-ylmethyl)thiophen-3-amine
CID 66350323
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247
propan-2-yl 4-(butylamino)benzoate
CID 43228867
3-(difluoromethoxy)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4-methoxyaniline
CID 62066734
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
CID 62065809

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The IUPAC name of propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate (CID 62064207) is propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate.
What is the SMILES notation for propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The canonical SMILES for propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate is CC(C)OC(=O)c1ccc(NCC2CCC=CO2)cc1.
What is the InChIKey of propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
The InChIKey is CIHZTMKYWNQNJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-12(2)20-16(18)13-6-8-14(9-7-13)17-11-15-5-3-4-10-19-15/h4,6-10,12,15,17H,3,5,11H2,1-2H3.
What are the key properties of propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate?
propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate has a molecular weight of 275.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate is sourced from PubChem (CID 62064207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).