1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C29H36N2O2 — CID 67252627

IUPAC1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(C)CCc1ccc(Cc2c(OC)ccc(-c3c(O)ccc4c3CCCC4)c2N)cc1
InChIInChI=1S/C29H36N2O2/c1-4-31(2)18-17-20-9-11-21(12-10-20)19-25-27(33-3)16-14-24(29(25)30)28-23-8-6-5-7-22(23)13-15-26(28)32/h9-16,32H,4-8,17-19,30H2,1-3H3
InChIKeyJWTAGWSGAWVARS-UHFFFAOYSA-N
MW444.62 g/mol
LogP5.61
Rot. Bonds8

About 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 67252627) has the molecular formula C29H36N2O2 and a molecular weight of 444.62 g/mol. Its IUPAC name is 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID67252627
Molecular FormulaC29H36N2O2
Molecular Weight444.62 g/mol
Exact Mass444.28
IUPAC Name1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCN(C)CCc1ccc(Cc2c(OC)ccc(-c3c(O)ccc4c3CCCC4)c2N)cc1
InChIInChI=1S/C29H36N2O2/c1-4-31(2)18-17-20-9-11-21(12-10-20)19-25-27(33-3)16-14-24(29(25)30)28-23-8-6-5-7-22(23)13-15-26(28)32/h9-16,32H,4-8,17-19,30H2,1-3H3
InChIKeyJWTAGWSGAWVARS-UHFFFAOYSA-N
XLogP5.61
TPSA58.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 67252627) is 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCN(C)CCc1ccc(Cc2c(OC)ccc(-c3c(O)ccc4c3CCCC4)c2N)cc1.
What is the InChIKey of 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is JWTAGWSGAWVARS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N2O2/c1-4-31(2)18-17-20-9-11-21(12-10-20)19-25-27(33-3)16-14-24(29(25)30)28-23-8-6-5-7-22(23)13-15-26(28)32/h9-16,32H,4-8,17-19,30H2,1-3H3.
What are the key properties of 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 444.62 g/mol, XLogP of 5.61, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-3-[[4-[2-[ethyl(methyl)amino]ethyl]phenyl]methyl]-4-methoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 67252627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).