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

C14H19NO3 — CID 62066694

IUPACN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CCC=CO2)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-16-11-6-7-13(14(9-11)17-2)15-10-12-5-3-4-8-18-12/h4,6-9,12,15H,3,5,10H2,1-2H3
InChIKeyCLJFTYHNRASYIB-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.81
Rot. Bonds5

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

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline (PubChem CID 62066694) has the molecular formula C14H19NO3 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
PubChem CID62066694
Molecular FormulaC14H19NO3
Molecular Weight249.31 g/mol
Exact Mass249.14
IUPAC NameN-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline
SMILESCOc1ccc(NCC2CCC=CO2)c(OC)c1
InChIInChI=1S/C14H19NO3/c1-16-11-6-7-13(14(9-11)17-2)15-10-12-5-3-4-8-18-12/h4,6-9,12,15H,3,5,10H2,1-2H3
InChIKeyCLJFTYHNRASYIB-UHFFFAOYSA-N
XLogP2.81
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3,4-dihydro-2H-pyran-2-ylmethyl)-4,5-dimethoxy-2-methylaniline
CID 62066354
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-methylbenzoate
CID 55030210
N-(1,3-dioxan-4-ylmethyl)-2,4-dimethoxyaniline
CID 81101068
methyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)-5-fluorobenzoate
CID 62065809
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(4-methoxyphenyl)methyl]methanamine
CID 55030445
1-(3,4-dihydro-2H-pyran-2-yl)-N-[(3-methoxyphenyl)methyl]methanamine
CID 62064582
(1R)-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(3-methoxyphenyl)ethanamine
CID 81376644
ethyl 2-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzoate
CID 62065247
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-ethylsulfanylaniline
CID 62064419
N-[(5,5-dimethyloxolan-2-yl)methyl]-2,5-dimethoxyaniline
CID 116521101
2,4-dimethoxy-N-[(4-methoxyphenyl)methyl]aniline
CID 18316983
N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline?
The IUPAC name of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline (CID 62066694) is N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline.
What is the SMILES notation for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline?
The canonical SMILES for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline is COc1ccc(NCC2CCC=CO2)c(OC)c1.
What is the InChIKey of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline?
The InChIKey is CLJFTYHNRASYIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3/c1-16-11-6-7-13(14(9-11)17-2)15-10-12-5-3-4-8-18-12/h4,6-9,12,15H,3,5,10H2,1-2H3.
What are the key properties of N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline?
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline has a molecular weight of 249.31 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2,4-dimethoxyaniline is sourced from PubChem (CID 62066694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).