3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol

C24H27NO3 — CID 174282394

IUPAC3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol
SMILESCCCN(CCc1ccc(OCc2ccccc2)cc1)c1cccc(O)c1O
InChIInChI=1S/C24H27NO3/c1-2-16-25(22-9-6-10-23(26)24(22)27)17-15-19-11-13-21(14-12-19)28-18-20-7-4-3-5-8-20/h3-14,26-27H,2,15-18H2,1H3
InChIKeyLLYWLEUHPLFSNR-UHFFFAOYSA-N
MW377.48 g/mol
LogP5.14
Rot. Bonds9

About 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol

3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol (PubChem CID 174282394) has the molecular formula C24H27NO3 and a molecular weight of 377.48 g/mol. Its IUPAC name is 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol.

Molecular Properties

Compound Name3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol
PubChem CID174282394
Molecular FormulaC24H27NO3
Molecular Weight377.48 g/mol
Exact Mass377.20
IUPAC Name3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol
SMILESCCCN(CCc1ccc(OCc2ccccc2)cc1)c1cccc(O)c1O
InChIInChI=1S/C24H27NO3/c1-2-16-25(22-9-6-10-23(26)24(22)27)17-15-19-11-13-21(14-12-19)28-18-20-7-4-3-5-8-20/h3-14,26-27H,2,15-18H2,1H3
InChIKeyLLYWLEUHPLFSNR-UHFFFAOYSA-N
XLogP5.14
TPSA52.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.48
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-chloro-N-ethyl-2-(4-phenylmethoxyphenyl)ethanamine
CID 89197006
(2S)-1-[[(2S)-2-hydroxy-3-phenoxypropyl]-[2-(4-phenylmethoxyphenyl)ethyl]amino]-3-phenoxypropan-2-ol
CID 67905868
6-[2-(2,3-dihydroxy-N-propylanilino)ethoxy]-1-benzofuran-2-carboxylic acid
CID 57289542
1-phenylmethoxy-4-propoxybenzene
CID 10728874
1-(4-phenylmethoxyphenyl)pentan-3-one
CID 18798710
N,N-dimethyl-4-(4-phenylmethoxyphenyl)butan-2-amine
CID 19885180
2-(2,3-dihydroxy-N-propylanilino)acetaldehyde
CID 174927944
1-(3-methylbut-3-enyl)-4-phenylmethoxybenzene
CID 146002662
(2S)-4-(4-phenylmethoxyphenyl)butan-2-ol
CID 93002881
2-(4-phenylmethoxyphenyl)ethyl butanoate
CID 67494063
lithium 3-(4-phenylmethoxyphenyl)propan-1-olate
CID 70590872
1-methoxy-4-[(4-phenylmethoxyphenoxy)methyl]benzene
CID 12029541

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol?
The IUPAC name of 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol (CID 174282394) is 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol.
What is the SMILES notation for 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol?
The canonical SMILES for 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol is CCCN(CCc1ccc(OCc2ccccc2)cc1)c1cccc(O)c1O.
What is the InChIKey of 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol?
The InChIKey is LLYWLEUHPLFSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3/c1-2-16-25(22-9-6-10-23(26)24(22)27)17-15-19-11-13-21(14-12-19)28-18-20-7-4-3-5-8-20/h3-14,26-27H,2,15-18H2,1H3.
What are the key properties of 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol?
3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol has a molecular weight of 377.48 g/mol, XLogP of 5.14, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-phenylmethoxyphenyl)ethyl-propylamino]benzene-1,2-diol is sourced from PubChem (CID 174282394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).