4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol

C21H27NO4 — CID 19905541

IUPAC4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol
SMILESCOc1ccc2c(c1OC)CCC(NCC(C)(O)c1ccc(O)cc1)C2
InChIInChI=1S/C21H27NO4/c1-21(24,15-5-8-17(23)9-6-15)13-22-16-7-10-18-14(12-16)4-11-19(25-2)20(18)26-3/h4-6,8-9,11,16,22-24H,7,10,12-13H2,1-3H3
InChIKeyHJOSDEWNSUPGCF-UHFFFAOYSA-N
MW357.45 g/mol
LogP2.76
Rot. Bonds6

About 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol

4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol (PubChem CID 19905541) has the molecular formula C21H27NO4 and a molecular weight of 357.45 g/mol. Its IUPAC name is 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol.

Molecular Properties

Compound Name4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol
PubChem CID19905541
Molecular FormulaC21H27NO4
Molecular Weight357.45 g/mol
Exact Mass357.19
IUPAC Name4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol
SMILESCOc1ccc2c(c1OC)CCC(NCC(C)(O)c1ccc(O)cc1)C2
InChIInChI=1S/C21H27NO4/c1-21(24,15-5-8-17(23)9-6-15)13-22-16-7-10-18-14(12-16)4-11-19(25-2)20(18)26-3/h4-6,8-9,11,16,22-24H,7,10,12-13H2,1-3H3
InChIKeyHJOSDEWNSUPGCF-UHFFFAOYSA-N
XLogP2.76
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol?
The IUPAC name of 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol (CID 19905541) is 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol.
What is the SMILES notation for 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol?
The canonical SMILES for 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol is COc1ccc2c(c1OC)CCC(NCC(C)(O)c1ccc(O)cc1)C2.
What is the InChIKey of 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol?
The InChIKey is HJOSDEWNSUPGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO4/c1-21(24,15-5-8-17(23)9-6-15)13-22-16-7-10-18-14(12-16)4-11-19(25-2)20(18)26-3/h4-6,8-9,11,16,22-24H,7,10,12-13H2,1-3H3.
What are the key properties of 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol?
4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol has a molecular weight of 357.45 g/mol, XLogP of 2.76, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(5,6-dimethoxy-1,2,3,4-tetrahydronaphthalen-2-yl)amino]-2-hydroxypropan-2-yl]phenol is sourced from PubChem (CID 19905541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).