2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline

C29H37NO6 — CID 102188045

IUPAC2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline
SMILESCCOc1ccc(C(c2ccc(OCC)c(OCC)c2)c2cc(OC)c(OC)cc2N)cc1OCC
InChIInChI=1S/C29H37NO6/c1-7-33-23-13-11-19(15-27(23)35-9-3)29(21-17-25(31-5)26(32-6)18-22(21)30)20-12-14-24(34-8-2)28(16-20)36-10-4/h11-18,29H,7-10,30H2,1-6H3
InChIKeyURNOUKTTYOKRMI-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.06
Rot. Bonds13

About 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline

2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline (PubChem CID 102188045) has the molecular formula C29H37NO6 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline.

Molecular Properties

Compound Name2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline
PubChem CID102188045
Molecular FormulaC29H37NO6
Molecular Weight495.62 g/mol
Exact Mass495.26
IUPAC Name2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline
SMILESCCOc1ccc(C(c2ccc(OCC)c(OCC)c2)c2cc(OC)c(OC)cc2N)cc1OCC
InChIInChI=1S/C29H37NO6/c1-7-33-23-13-11-19(15-27(23)35-9-3)29(21-17-25(31-5)26(32-6)18-22(21)30)20-12-14-24(34-8-2)28(16-20)36-10-4/h11-18,29H,7-10,30H2,1-6H3
InChIKeyURNOUKTTYOKRMI-UHFFFAOYSA-N
XLogP6.06
TPSA81.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-ethoxy-3-methoxyphenyl)propan-1-amine;hydrochloride
CID 171212219
2-amino-2-(4-ethoxy-3-methoxyphenyl)ethanol
CID 77128086
(1R)-1-(4-ethoxy-3-methoxyphenyl)-2,2-dimethylpropan-1-amine;hydrochloride
CID 171250432
(1R)-1-(4-ethoxy-3-methoxyphenyl)propane-1,3-diamine
CID 171212212
2-ethoxy-1-methoxy-4-propan-2-ylbenzene
CID 22087689
1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 22669266
(1R)-1-(3-ethoxy-4-methoxyphenyl)ethanamine;hydrochloride
CID 171210806
3-amino-3-(4-ethoxy-3-methoxyphenyl)propanamide
CID 170875743
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylbutan-1-amine
CID 171210844
(1S)-1-(3-ethoxy-4-methoxyphenyl)ethane-1,2-diamine
CID 66516767
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816
(S)-cyclopropyl-(4-ethoxy-3-methoxyphenyl)methanamine
CID 171231843

Frequently Asked Questions

What is the IUPAC name of 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline?
The IUPAC name of 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline (CID 102188045) is 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline.
What is the SMILES notation for 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline?
The canonical SMILES for 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline is CCOc1ccc(C(c2ccc(OCC)c(OCC)c2)c2cc(OC)c(OC)cc2N)cc1OCC.
What is the InChIKey of 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline?
The InChIKey is URNOUKTTYOKRMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37NO6/c1-7-33-23-13-11-19(15-27(23)35-9-3)29(21-17-25(31-5)26(32-6)18-22(21)30)20-12-14-24(34-8-2)28(16-20)36-10-4/h11-18,29H,7-10,30H2,1-6H3.
What are the key properties of 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline?
2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline has a molecular weight of 495.62 g/mol, XLogP of 6.06, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(3,4-diethoxyphenyl)methyl]-4,5-dimethoxyaniline is sourced from PubChem (CID 102188045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).