4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol

C19H23NO3 — CID 69486002

IUPAC4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(CC(O)N(Cc2ccccc2)C2CC2)ccc1O
InChIInChI=1S/C19H23NO3/c21-13-16-10-15(6-9-18(16)22)11-19(23)20(17-7-8-17)12-14-4-2-1-3-5-14/h1-6,9-10,17,19,21-23H,7-8,11-13H2
InChIKeyWYGBOUCSJWHBKF-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.41
Rot. Bonds7

About 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol

4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol (PubChem CID 69486002) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol.

Molecular Properties

Compound Name4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
PubChem CID69486002
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol
SMILESOCc1cc(CC(O)N(Cc2ccccc2)C2CC2)ccc1O
InChIInChI=1S/C19H23NO3/c21-13-16-10-15(6-9-18(16)22)11-19(23)20(17-7-8-17)12-14-4-2-1-3-5-14/h1-6,9-10,17,19,21-23H,7-8,11-13H2
InChIKeyWYGBOUCSJWHBKF-UHFFFAOYSA-N
XLogP2.41
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 10081872
2-hydroxy-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoic acid
CID 90820561
(2S)-2-[benzyl(cyclopropyl)amino]-3-methylbutan-1-ol
CID 118917713
2-[benzyl(cyclopropyl)amino]propanoic acid
CID 119134457
2-[[cycloheptyl(propan-2-yl)amino]methyl]phenol
CID 158739786
2,4-bis(2-phenylpropyl)phenol
CID 118278794
2-[[[4-[(2-hydroxyphenyl)methyl-methylamino]cyclohexyl]-methylamino]methyl]phenol
CID 118815979
(R)-cyclopropyl-[4-(dibenzylamino)cyclohexyl]methanol
CID 59401599
(1S)-1-[4-(dibenzylamino)cyclohexyl]ethanol
CID 155786495
2-amino-N-[4-[benzyl(propan-2-yl)amino]cyclohexyl]acetamide
CID 66564020
N-benzyl-N-(1,1-dimethoxy-4-phenylbut-3-en-2-yl)cyclopropanamine
CID 175523569
(2S)-2-azaniumyl-3-[4-hydroxy-3-(hydroxymethyl)phenyl]propanoate
CID 59620882

Frequently Asked Questions

What is the IUPAC name of 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The IUPAC name of 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol (CID 69486002) is 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol.
What is the SMILES notation for 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The canonical SMILES for 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol is OCc1cc(CC(O)N(Cc2ccccc2)C2CC2)ccc1O.
What is the InChIKey of 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
The InChIKey is WYGBOUCSJWHBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-13-16-10-15(6-9-18(16)22)11-19(23)20(17-7-8-17)12-14-4-2-1-3-5-14/h1-6,9-10,17,19,21-23H,7-8,11-13H2.
What are the key properties of 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol?
4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol has a molecular weight of 313.40 g/mol, XLogP of 2.41, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[benzyl(cyclopropyl)amino]-2-hydroxyethyl]-2-(hydroxymethyl)phenol is sourced from PubChem (CID 69486002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).