4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

C21H27NO3 — CID 11653039

IUPAC4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCc1cccc(C)c1CC1(NCC(O)c2ccc(O)c(CO)c2)CC1
InChIInChI=1S/C21H27NO3/c1-14-4-3-5-15(2)18(14)11-21(8-9-21)22-12-20(25)16-6-7-19(24)17(10-16)13-23/h3-7,10,20,22-25H,8-9,11-13H2,1-2H3
InChIKeyKPTSJIGEHFZJQL-UHFFFAOYSA-N
MW341.45 g/mol
LogP2.90
Rot. Bonds7

About 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 11653039) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID11653039
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESCc1cccc(C)c1CC1(NCC(O)c2ccc(O)c(CO)c2)CC1
InChIInChI=1S/C21H27NO3/c1-14-4-3-5-15(2)18(14)11-21(8-9-21)22-12-20(25)16-6-7-19(24)17(10-16)13-23/h3-7,10,20,22-25H,8-9,11-13H2,1-2H3
InChIKeyKPTSJIGEHFZJQL-UHFFFAOYSA-N
XLogP2.90
TPSA72.72 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 52.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 11653039) is 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is Cc1cccc(C)c1CC1(NCC(O)c2ccc(O)c(CO)c2)CC1.
What is the InChIKey of 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is KPTSJIGEHFZJQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-14-4-3-5-15(2)18(14)11-21(8-9-21)22-12-20(25)16-6-7-19(24)17(10-16)13-23/h3-7,10,20,22-25H,8-9,11-13H2,1-2H3.
What are the key properties of 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 341.45 g/mol, XLogP of 2.90, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[1-[(2,6-dimethylphenyl)methyl]cyclopropyl]amino]-1-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 11653039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).