[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene

C28H29NO3 — CID 142834171

IUPAC[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene
SMILESCCc1cccc2ccccc12.COc1ccc(CN)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO3.C12H12/c1-18-14-4-2-11(10-17)8-13(14)12-3-5-15-16(9-12)20-7-6-19-15;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-5,8-9H,6-7,10,17H2,1H3;3-9H,2H2,1H3
InChIKeyIGQGYYBAJQKVOA-UHFFFAOYSA-N
MW427.54 g/mol
LogP5.99
Rot. Bonds4

About [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene

[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene (PubChem CID 142834171) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene.

Molecular Properties

Compound Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene
PubChem CID142834171
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene
SMILESCCc1cccc2ccccc12.COc1ccc(CN)cc1-c1ccc2c(c1)OCCO2
InChIInChI=1S/C16H17NO3.C12H12/c1-18-14-4-2-11(10-17)8-13(14)12-3-5-15-16(9-12)20-7-6-19-15;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-5,8-9H,6-7,10,17H2,1H3;3-9H,2H2,1H3
InChIKeyIGQGYYBAJQKVOA-UHFFFAOYSA-N
XLogP5.99
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methoxyphenyl]methanamine;hydrochloride
CID 172650776
3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxy-N-methylbenzamide
CID 39741115
4-(aminomethyl)-2-(1,3-benzodioxol-5-yl)aniline
CID 139679587
5-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-N-(naphthalen-1-ylmethyl)thiophene-2-carboxamide
CID 46082863
[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-ethoxy-4-methoxyphenyl]methanol
CID 91035922
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 17208300
3-(1,3-benzodioxol-5-yl)-4-methoxybenzoic acid
CID 82039175
1-[[3-(1,3-benzodioxol-5-yl)-4-methoxyphenyl]methyl]-4-(2-methoxyethyl)piperazine
CID 165425066
[4-methoxy-3-[4-(2-methylpropyl)phenyl]phenyl]methanamine
CID 172652225
6-(1,3-benzodioxol-5-yl)-2,3,4-trimethoxybenzaldehyde
CID 39234088
1-isoquinolin-5-yl-N-[(6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]-N-methylmethanamine
CID 77085219
2-[6-(4-methoxy-3-methylphenyl)-2,3-dihydro-1,4-benzodioxin-7-yl]acetic acid
CID 167983424

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene?
The IUPAC name of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene (CID 142834171) is [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene.
What is the SMILES notation for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene?
The canonical SMILES for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene is CCc1cccc2ccccc12.COc1ccc(CN)cc1-c1ccc2c(c1)OCCO2.
What is the InChIKey of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene?
The InChIKey is IGQGYYBAJQKVOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3.C12H12/c1-18-14-4-2-11(10-17)8-13(14)12-3-5-15-16(9-12)20-7-6-19-15;1-2-10-7-5-8-11-6-3-4-9-12(10)11/h2-5,8-9H,6-7,10,17H2,1H3;3-9H,2H2,1H3.
What are the key properties of [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene?
[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene has a molecular weight of 427.54 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-methoxyphenyl]methanamine;1-ethylnaphthalene is sourced from PubChem (CID 142834171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).