1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol

C25H31NO2 — CID 143542999

IUPAC1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol
SMILESCc1cccc(CCNCC(O)c2ccc(OCC3=CCCC=C3)c(C)c2)c1
InChIInChI=1S/C25H31NO2/c1-19-7-6-10-21(15-19)13-14-26-17-24(27)23-11-12-25(20(2)16-23)28-18-22-8-4-3-5-9-22/h4,6-12,15-16,24,26-27H,3,5,13-14,17-18H2,1-2H3
InChIKeyIVVHMTNRJGOJNB-UHFFFAOYSA-N
MW377.53 g/mol
LogP4.82
Rot. Bonds9

About 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol

1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol (PubChem CID 143542999) has the molecular formula C25H31NO2 and a molecular weight of 377.53 g/mol. Its IUPAC name is 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol.

Molecular Properties

Compound Name1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol
PubChem CID143542999
Molecular FormulaC25H31NO2
Molecular Weight377.53 g/mol
Exact Mass377.24
IUPAC Name1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol
SMILESCc1cccc(CCNCC(O)c2ccc(OCC3=CCCC=C3)c(C)c2)c1
InChIInChI=1S/C25H31NO2/c1-19-7-6-10-21(15-19)13-14-26-17-24(27)23-11-12-25(20(2)16-23)28-18-22-8-4-3-5-9-22/h4,6-12,15-16,24,26-27H,3,5,13-14,17-18H2,1-2H3
InChIKeyIVVHMTNRJGOJNB-UHFFFAOYSA-N
XLogP4.82
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.53
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 106932064
1-(2-chlorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315005
1-(4-methylphenyl)-2-(2-phenylethylamino)ethanol
CID 112501683
2-(2-aminoethylamino)-1-(3-methylphenyl)ethanol
CID 21482954
(1R)-2-[[5-bromo-2-[(3-methylphenyl)methoxy]phenyl]methylamino]-1-phenylethanol
CID 51993677
1-(2,4-difluorophenyl)-2-[2-(3-methylphenyl)ethylamino]ethanol
CID 62315194
2-methyl-N'-[2-(3-methylphenyl)ethyl]propane-1,3-diamine
CID 115198795
1-cyclohexyloxy-3-[2-(3-methylphenyl)ethylamino]propan-2-ol
CID 62313548
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol
CID 59964196
(1R)-2-bromo-1-(3-methyl-4-phenylmethoxyphenyl)ethanol;ethane
CID 91382169
1-(3-methylphenyl)-2-(propylamino)ethanol
CID 62774312
N-[2-(3-methylphenyl)ethyl]-2-phenylpropan-1-amine
CID 62315355

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol?
The IUPAC name of 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol (CID 143542999) is 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol.
What is the SMILES notation for 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol?
The canonical SMILES for 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol is Cc1cccc(CCNCC(O)c2ccc(OCC3=CCCC=C3)c(C)c2)c1.
What is the InChIKey of 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol?
The InChIKey is IVVHMTNRJGOJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO2/c1-19-7-6-10-21(15-19)13-14-26-17-24(27)23-11-12-25(20(2)16-23)28-18-22-8-4-3-5-9-22/h4,6-12,15-16,24,26-27H,3,5,13-14,17-18H2,1-2H3.
What are the key properties of 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol?
1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol has a molecular weight of 377.53 g/mol, XLogP of 4.82, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclohexa-1,5-dien-1-ylmethoxy)-3-methylphenyl]-2-[2-(3-methylphenyl)ethylamino]ethanol is sourced from PubChem (CID 143542999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).