1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C32H42N2O4 — CID 87324905

IUPAC1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1cc(-c2c(O)ccc3c2CCCC3)c(N)c(Cc2ccc(OCCNCCC(C)C)cc2)c1OC
InChIInChI=1S/C32H42N2O4/c1-21(2)15-16-34-17-18-38-24-12-9-22(10-13-24)19-27-31(33)26(20-29(36-3)32(27)37-4)30-25-8-6-5-7-23(25)11-14-28(30)35/h9-14,20-21,34-35H,5-8,15-19,33H2,1-4H3
InChIKeySDGCRKOKFLHNQG-UHFFFAOYSA-N
MW518.70 g/mol
LogP6.14
Rot. Bonds12

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

1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 87324905) has the molecular formula C32H42N2O4 and a molecular weight of 518.70 g/mol. Its IUPAC name is 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID87324905
Molecular FormulaC32H42N2O4
Molecular Weight518.70 g/mol
Exact Mass518.31
IUPAC Name1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCOc1cc(-c2c(O)ccc3c2CCCC3)c(N)c(Cc2ccc(OCCNCCC(C)C)cc2)c1OC
InChIInChI=1S/C32H42N2O4/c1-21(2)15-16-34-17-18-38-24-12-9-22(10-13-24)19-27-31(33)26(20-29(36-3)32(27)37-4)30-25-8-6-5-7-23(25)11-14-28(30)35/h9-14,20-21,34-35H,5-8,15-19,33H2,1-4H3
InChIKeySDGCRKOKFLHNQG-UHFFFAOYSA-N
XLogP6.14
TPSA85.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.70
LogP ≤ 56.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 87324905) is 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is COc1cc(-c2c(O)ccc3c2CCCC3)c(N)c(Cc2ccc(OCCNCCC(C)C)cc2)c1OC.
What is the InChIKey of 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is SDGCRKOKFLHNQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O4/c1-21(2)15-16-34-17-18-38-24-12-9-22(10-13-24)19-27-31(33)26(20-29(36-3)32(27)37-4)30-25-8-6-5-7-23(25)11-14-28(30)35/h9-14,20-21,34-35H,5-8,15-19,33H2,1-4H3.
What are the key properties of 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 518.70 g/mol, XLogP of 6.14, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-amino-4,5-dimethoxy-3-[[4-[2-(3-methylbutylamino)ethoxy]phenyl]methyl]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 87324905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).