6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H44N2O3 — CID 66627810

IUPAC6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCC(C)NCCc1ccc(CN(CC)c2cc(OC)c(OC)cc2C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C33H44N2O3/c1-6-23(3)34-17-16-24-8-10-25(11-9-24)22-35(7-2)31-21-33(38-5)32(37-4)20-30(31)28-13-12-27-19-29(36)15-14-26(27)18-28/h8-11,14-15,19-21,23,28,34,36H,6-7,12-13,16-18,22H2,1-5H3
InChIKeyICESXSAORFYQEJ-UHFFFAOYSA-N
MW516.73 g/mol
LogP6.64
Rot. Bonds12

About 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627810) has the molecular formula C33H44N2O3 and a molecular weight of 516.73 g/mol. Its IUPAC name is 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66627810
Molecular FormulaC33H44N2O3
Molecular Weight516.73 g/mol
Exact Mass516.34
IUPAC Name6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCCC(C)NCCc1ccc(CN(CC)c2cc(OC)c(OC)cc2C2CCc3cc(O)ccc3C2)cc1
InChIInChI=1S/C33H44N2O3/c1-6-23(3)34-17-16-24-8-10-25(11-9-24)22-35(7-2)31-21-33(38-5)32(37-4)20-30(31)28-13-12-27-19-29(36)15-14-26(27)18-28/h8-11,14-15,19-21,23,28,34,36H,6-7,12-13,16-18,22H2,1-5H3
InChIKeyICESXSAORFYQEJ-UHFFFAOYSA-N
XLogP6.64
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 56.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627810) is 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CCC(C)NCCc1ccc(CN(CC)c2cc(OC)c(OC)cc2C2CCc3cc(O)ccc3C2)cc1.
What is the InChIKey of 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is ICESXSAORFYQEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N2O3/c1-6-23(3)34-17-16-24-8-10-25(11-9-24)22-35(7-2)31-21-33(38-5)32(37-4)20-30(31)28-13-12-27-19-29(36)15-14-26(27)18-28/h8-11,14-15,19-21,23,28,34,36H,6-7,12-13,16-18,22H2,1-5H3.
What are the key properties of 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 516.73 g/mol, XLogP of 6.64, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[4-[2-(butan-2-ylamino)ethyl]phenyl]methyl-ethylamino]-4,5-dimethoxyphenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).