2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine

C25H31NO2 — CID 173200671

IUPAC2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCOC1=CCCC=C1c1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C
InChIInChI=1S/C25H31NO2/c1-18-14-19(2)16-21(15-18)20-10-11-25(28-13-12-26(3)4)23(17-20)22-8-6-7-9-24(22)27-5/h8-11,14-17H,6-7,12-13H2,1-5H3
InChIKeyDXFXEYNRQOGLBD-UHFFFAOYSA-N
MW377.53 g/mol
LogP5.62
Rot. Bonds7

About 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine

2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine (PubChem CID 173200671) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine
PubChem CID173200671
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine
SMILESCOC1=CCCC=C1c1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C
InChIInChI=1S/C25H31NO2/c1-18-14-19(2)16-21(15-18)20-10-11-25(28-13-12-26(3)4)23(17-20)22-8-6-7-9-24(22)27-5/h8-11,14-17H,6-7,12-13H2,1-5H3
InChIKeyDXFXEYNRQOGLBD-UHFFFAOYSA-N
XLogP5.62
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.53
LogP ≤ 55.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine with MolForge

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Related Compounds

3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(4-fluorophenyl)prop-2-en-1-one
CID 69218969
2-[2-(dimethylamino)ethoxy]-5-(4-methylphenyl)benzaldehyde
CID 87737379
(E)-but-2-enedioic acid;(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[3-[(dimethylamino)methyl]-4-methoxyphenyl]prop-2-en-1-one
CID 11399261
6-[2-[2-(dimethylamino)ethoxy]-5-(2-methylbut-3-en-2-yl)phenyl]cyclohexa-1,5-dien-1-ol
CID 173200599
3-(4-aminophenyl)-1-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69217555
methyl 5-[3,5-bis[4-[2-(dimethylamino)ethoxy]-3-methoxycarbonylphenyl]phenyl]-2-[2-(dimethylamino)ethoxy]benzoate
CID 91970397
(E)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-[4-[2-(dimethylamino)ethylamino]phenyl]prop-2-en-1-one
CID 11786490
3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]-1-(3-hydroxyphenyl)prop-2-en-1-one
CID 69218021
2-[2-(dimethylamino)ethoxy]-5-(2,4,6-trimethylphenyl)benzaldehyde
CID 87737926
(NE)-N-[1-[4-[2-(dimethylamino)ethoxy]-3-methoxyphenyl]ethylidene]hydroxylamine
CID 24711373
2-(2-methoxy-4-methylphenoxy)-N,N-dimethylethanamine;oxalic acid
CID 2936004
1-(2-butoxyphenyl)-3-[2-[2-(dimethylamino)ethoxy]-5-(3,5-dimethylphenyl)phenyl]prop-2-en-1-one
CID 69216160

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine?
The IUPAC name of 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine (CID 173200671) is 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine?
The canonical SMILES for 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine is COC1=CCCC=C1c1cc(-c2cc(C)cc(C)c2)ccc1OCCN(C)C.
What is the InChIKey of 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine?
The InChIKey is DXFXEYNRQOGLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-18-14-19(2)16-21(15-18)20-10-11-25(28-13-12-26(3)4)23(17-20)22-8-6-7-9-24(22)27-5/h8-11,14-17H,6-7,12-13H2,1-5H3.
What are the key properties of 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine?
2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine has a molecular weight of 377.53 g/mol, XLogP of 5.62, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,5-dimethylphenyl)-2-(6-methoxycyclohexa-1,5-dien-1-yl)phenoxy]-N,N-dimethylethanamine is sourced from PubChem (CID 173200671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).