N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine

C20H25NO3 — CID 143969499

IUPACN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine
SMILESCc1ccc(OCCCNCCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H25NO3/c1-16-3-6-18(7-4-16)22-12-2-10-21-11-9-17-5-8-19-20(15-17)24-14-13-23-19/h3-8,15,21H,2,9-14H2,1H3
InChIKeyASVLIZVNFLSHGG-UHFFFAOYSA-N
MW327.42 g/mol
LogP3.37
Rot. Bonds8

About N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine

N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine (PubChem CID 143969499) has the molecular formula C20H25NO3 and a molecular weight of 327.42 g/mol. Its IUPAC name is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine.

Molecular Properties

Compound NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine
PubChem CID143969499
Molecular FormulaC20H25NO3
Molecular Weight327.42 g/mol
Exact Mass327.18
IUPAC NameN-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine
SMILESCc1ccc(OCCCNCCc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C20H25NO3/c1-16-3-6-18(7-4-16)22-12-2-10-21-11-9-17-5-8-19-20(15-17)24-14-13-23-19/h3-8,15,21H,2,9-14H2,1H3
InChIKeyASVLIZVNFLSHGG-UHFFFAOYSA-N
XLogP3.37
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.42
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121428
N-(2-butoxyethyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 61483321
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-(2-methoxyethyl)pentan-1-amine
CID 65300712
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4,4,4-trifluorobutan-1-amine
CID 115513458
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-N'-propan-2-ylethane-1,2-diamine
CID 115206548
3-(1,3-benzodioxol-5-yl)-N-[2-(4-methylphenoxy)ethyl]propanamide
CID 18121430
N'-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]methanediamine
CID 115226007
methyl 3-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]propanoate
CID 43242662
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-2-(3-methylphenyl)ethanamine
CID 62312995
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-phenoxyethyl)ethanamine
CID 65446343
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-pyridin-4-ylethanamine
CID 60647897
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(6-methyl-3-pyridinyl)methyl]ethanamine
CID 104747301

Frequently Asked Questions

What is the IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The IUPAC name of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine (CID 143969499) is N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine.
What is the SMILES notation for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The canonical SMILES for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine is Cc1ccc(OCCCNCCc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine?
The InChIKey is ASVLIZVNFLSHGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO3/c1-16-3-6-18(7-4-16)22-12-2-10-21-11-9-17-5-8-19-20(15-17)24-14-13-23-19/h3-8,15,21H,2,9-14H2,1H3.
What are the key properties of N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine?
N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine has a molecular weight of 327.42 g/mol, XLogP of 3.37, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-(4-methylphenoxy)propan-1-amine is sourced from PubChem (CID 143969499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).