1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene

C40H57N3O6 — CID 142939731

IUPAC1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene
SMILESC=CC.CC(Cc1ccc2c(c1)cc(C=O)n2C)NCC(O)c1ccc(O)c(CO)c1.CC=C(C)C.CNCc1c(OC)cccc1OC
InChIInChI=1S/C22H26N2O4.C10H15NO2.C5H10.C3H6/c1-14(23-11-22(28)16-4-6-21(27)18(9-16)12-25)7-15-3-5-20-17(8-15)10-19(13-26)24(20)2;1-11-7-8-9(12-2)5-4-6-10(8)13-3;1-4-5(2)3;1-3-2/h3-6,8-10,13-14,22-23,25,27-28H,7,11-12H2,1-2H3;4-6,11H,7H2,1-3H3;4H,1-3H3;3H,1H2,2H3
InChIKeyYAGOWWKMEQGKHM-UHFFFAOYSA-N
MW675.91 g/mol
LogP7.03
Rot. Bonds12

About 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene

1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene (PubChem CID 142939731) has the molecular formula C40H57N3O6 and a molecular weight of 675.91 g/mol. Its IUPAC name is 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene.

Molecular Properties

Compound Name1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene
PubChem CID142939731
Molecular FormulaC40H57N3O6
Molecular Weight675.91 g/mol
Exact Mass675.42
IUPAC Name1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene
SMILESC=CC.CC(Cc1ccc2c(c1)cc(C=O)n2C)NCC(O)c1ccc(O)c(CO)c1.CC=C(C)C.CNCc1c(OC)cccc1OC
InChIInChI=1S/C22H26N2O4.C10H15NO2.C5H10.C3H6/c1-14(23-11-22(28)16-4-6-21(27)18(9-16)12-25)7-15-3-5-20-17(8-15)10-19(13-26)24(20)2;1-11-7-8-9(12-2)5-4-6-10(8)13-3;1-4-5(2)3;1-3-2/h3-6,8-10,13-14,22-23,25,27-28H,7,11-12H2,1-2H3;4-6,11H,7H2,1-3H3;4H,1-3H3;3H,1H2,2H3
InChIKeyYAGOWWKMEQGKHM-UHFFFAOYSA-N
XLogP7.03
TPSA125.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.91
LogP ≤ 57.03
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene?
The IUPAC name of 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene (CID 142939731) is 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene.
What is the SMILES notation for 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene?
The canonical SMILES for 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene is C=CC.CC(Cc1ccc2c(c1)cc(C=O)n2C)NCC(O)c1ccc(O)c(CO)c1.CC=C(C)C.CNCc1c(OC)cccc1OC.
What is the InChIKey of 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene?
The InChIKey is YAGOWWKMEQGKHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4.C10H15NO2.C5H10.C3H6/c1-14(23-11-22(28)16-4-6-21(27)18(9-16)12-25)7-15-3-5-20-17(8-15)10-19(13-26)24(20)2;1-11-7-8-9(12-2)5-4-6-10(8)13-3;1-4-5(2)3;1-3-2/h3-6,8-10,13-14,22-23,25,27-28H,7,11-12H2,1-2H3;4-6,11H,7H2,1-3H3;4H,1-3H3;3H,1H2,2H3.
What are the key properties of 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene?
1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene has a molecular weight of 675.91 g/mol, XLogP of 7.03, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,6-dimethoxyphenyl)-N-methylmethanamine;5-[2-[[2-hydroxy-2-[4-hydroxy-3-(hydroxymethyl)phenyl]ethyl]amino]propyl]-1-methylindole-2-carbaldehyde;2-methylbut-2-ene;prop-1-ene is sourced from PubChem (CID 142939731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).