2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol

C52H58N2O7 — CID 160905765

IUPAC2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCO.NCCO
InChIInChI=1S/C26H29NO3.C24H22O3.C2H7NO/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-25(29-2)24(18-27-14-15-28)26(17-20)30-3;1-17-19(10-7-11-21(17)20-8-5-4-6-9-20)13-12-18-14-23(26-2)22(16-25)24(15-18)27-3;3-1-2-4/h4-13,16-17,27-28H,14-15,18H2,1-3H3;4-16H,1-3H3;4H,1-3H2/b2*13-12+;
InChIKeySQCRXENRPQGROT-ZVYVTKPGSA-N
MW823.04 g/mol
LogP9.53
Rot. Bonds16

About 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol

2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol (PubChem CID 160905765) has the molecular formula C52H58N2O7 and a molecular weight of 823.04 g/mol. Its IUPAC name is 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
PubChem CID160905765
Molecular FormulaC52H58N2O7
Molecular Weight823.04 g/mol
Exact Mass822.42
IUPAC Name2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol
SMILESCOc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCO.NCCO
InChIInChI=1S/C26H29NO3.C24H22O3.C2H7NO/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-25(29-2)24(18-27-14-15-28)26(17-20)30-3;1-17-19(10-7-11-21(17)20-8-5-4-6-9-20)13-12-18-14-23(26-2)22(16-25)24(15-18)27-3;3-1-2-4/h4-13,16-17,27-28H,14-15,18H2,1-3H3;4-16H,1-3H3;4H,1-3H2/b2*13-12+;
InChIKeySQCRXENRPQGROT-ZVYVTKPGSA-N
XLogP9.53
TPSA132.50 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.04
LogP ≤ 59.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-3-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-2-methylpropanoic acid
CID 138632492
2-[[2,6-dimethoxy-4-[2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-4-hydroxybutanoic acid
CID 139558242
2-ethyl-1,3-dimethoxy-5-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzene
CID 145435822
2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]-6-hydroxybenzoic acid
CID 138606847
2-[[2,6-dimethoxy-4-[2-[3-(4-methoxyphenyl)-2-methylphenyl]ethenyl]phenyl]methylamino]-3-hydroxypropanoic acid
CID 166671788
4-[3-[(E)-2-(4-ethenyl-3,5-dimethoxyphenyl)ethenyl]-2-methylphenyl]benzamide
CID 158892469
2-[[4-[(E)-2-[2-(fluoromethyl)-3-phenylphenyl]ethenyl]-2-methoxy-5-(trifluoromethyl)phenyl]methylamino]ethanol
CID 167005406
2-[(2,6-dimethoxyphenyl)methylamino]ethanol
CID 82673406
4-[[2-fluoro-4-[3-[3-[3-fluoro-4-[(4-hydroxybutylamino)methyl]-5-methoxyphenyl]-2-methylphenyl]-2-methylphenyl]-6-methoxyphenyl]methylamino]butan-1-ol
CID 155463994
7-[[2,6-dimethoxy-4-[(2-methyl-3-phenylphenyl)methoxy]phenyl]methylamino]-N-hydroxyheptanamide
CID 163322236
(E)-3-(2-methyl-3-phenylphenyl)prop-2-enoic acid
CID 135366690
4-chloro-N-[3-[3-[(Z)-2-fluoro-2-[4-[(2-hydroxyethylamino)methyl]-3,5-dimethoxyphenyl]ethenyl]-2-methylphenyl]-2-methylphenyl]-5-[(2-hydroxyethylamino)methyl]pyridine-2-carboxamide
CID 146301203

Frequently Asked Questions

What is the IUPAC name of 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol?
The IUPAC name of 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol (CID 160905765) is 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol?
The canonical SMILES for 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol is COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1C=O.COc1cc(/C=C/c2cccc(-c3ccccc3)c2C)cc(OC)c1CNCCO.NCCO.
What is the InChIKey of 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol?
The InChIKey is SQCRXENRPQGROT-ZVYVTKPGSA-N. The full InChI is InChI=1S/C26H29NO3.C24H22O3.C2H7NO/c1-19-21(10-7-11-23(19)22-8-5-4-6-9-22)13-12-20-16-25(29-2)24(18-27-14-15-28)26(17-20)30-3;1-17-19(10-7-11-21(17)20-8-5-4-6-9-20)13-12-18-14-23(26-2)22(16-25)24(15-18)27-3;3-1-2-4/h4-13,16-17,27-28H,14-15,18H2,1-3H3;4-16H,1-3H3;4H,1-3H2/b2*13-12+;.
What are the key properties of 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol?
2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol has a molecular weight of 823.04 g/mol, XLogP of 9.53, 16 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-aminoethanol;2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]benzaldehyde;2-[[2,6-dimethoxy-4-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]phenyl]methylamino]ethanol is sourced from PubChem (CID 160905765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).