6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

C33H42N2O — CID 66627894

IUPAC6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(Cc1ccc(CCN2CCCCCC2)cc1)Nc1ccccc1C1CCc2cc(O)ccc2C1
InChIInChI=1S/C33H42N2O/c1-25(22-27-12-10-26(11-13-27)18-21-35-19-6-2-3-7-20-35)34-33-9-5-4-8-32(33)30-15-14-29-24-31(36)17-16-28(29)23-30/h4-5,8-13,16-17,24-25,30,34,36H,2-3,6-7,14-15,18-23H2,1H3
InChIKeyJDOMMJHTRKRFAM-UHFFFAOYSA-N
MW482.71 g/mol
LogP7.13
Rot. Bonds8

About 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol

6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (PubChem CID 66627894) has the molecular formula C33H42N2O and a molecular weight of 482.71 g/mol. Its IUPAC name is 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.

Molecular Properties

Compound Name6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
PubChem CID66627894
Molecular FormulaC33H42N2O
Molecular Weight482.71 g/mol
Exact Mass482.33
IUPAC Name6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol
SMILESCC(Cc1ccc(CCN2CCCCCC2)cc1)Nc1ccccc1C1CCc2cc(O)ccc2C1
InChIInChI=1S/C33H42N2O/c1-25(22-27-12-10-26(11-13-27)18-21-35-19-6-2-3-7-20-35)34-33-9-5-4-8-32(33)30-15-14-29-24-31(36)17-16-28(29)23-30/h4-5,8-13,16-17,24-25,30,34,36H,2-3,6-7,14-15,18-23H2,1H3
InChIKeyJDOMMJHTRKRFAM-UHFFFAOYSA-N
XLogP7.13
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.71
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The IUPAC name of 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol (CID 66627894) is 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol.
What is the SMILES notation for 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The canonical SMILES for 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is CC(Cc1ccc(CCN2CCCCCC2)cc1)Nc1ccccc1C1CCc2cc(O)ccc2C1.
What is the InChIKey of 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
The InChIKey is JDOMMJHTRKRFAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O/c1-25(22-27-12-10-26(11-13-27)18-21-35-19-6-2-3-7-20-35)34-33-9-5-4-8-32(33)30-15-14-29-24-31(36)17-16-28(29)23-30/h4-5,8-13,16-17,24-25,30,34,36H,2-3,6-7,14-15,18-23H2,1H3.
What are the key properties of 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol?
6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol has a molecular weight of 482.71 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[1-[4-[2-(azepan-1-yl)ethyl]phenyl]propan-2-ylamino]phenyl]-5,6,7,8-tetrahydronaphthalen-2-ol is sourced from PubChem (CID 66627894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).