4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride

C25H30ClNO4 — CID 6366653

IUPAC4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride
SMILESCOc1cccc(CCNCCC(c2ccccc2)c2ccc(O)cc2O)c1OC.Cl
InChIInChI=1S/C25H29NO4.ClH/c1-29-24-10-6-9-19(25(24)30-2)13-15-26-16-14-21(18-7-4-3-5-8-18)22-12-11-20(27)17-23(22)28;/h3-12,17,21,26-28H,13-16H2,1-2H3;1H
InChIKeyNJMVAGLRMIYUGD-UHFFFAOYSA-N
MW443.97 g/mol
LogP4.89
Rot. Bonds10

About 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride

4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride (PubChem CID 6366653) has the molecular formula C25H30ClNO4 and a molecular weight of 443.97 g/mol. Its IUPAC name is 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride.

Molecular Properties

Compound Name4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride
PubChem CID6366653
Molecular FormulaC25H30ClNO4
Molecular Weight443.97 g/mol
Exact Mass443.19
IUPAC Name4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride
SMILESCOc1cccc(CCNCCC(c2ccccc2)c2ccc(O)cc2O)c1OC.Cl
InChIInChI=1S/C25H29NO4.ClH/c1-29-24-10-6-9-19(25(24)30-2)13-15-26-16-14-21(18-7-4-3-5-8-18)22-12-11-20(27)17-23(22)28;/h3-12,17,21,26-28H,13-16H2,1-2H3;1H
InChIKeyNJMVAGLRMIYUGD-UHFFFAOYSA-N
XLogP4.89
TPSA70.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.97
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[3-(2-methoxyphenyl)propyl]-3,3-diphenylpropan-1-amine
CID 154511007
4-[1-hydroxy-2-[2-(3,4,5-trimethoxyphenyl)ethylamino]ethyl]benzene-1,3-diol;hydrochloride
CID 140603503
N-[2-[2-(2,3-dimethoxyphenyl)ethylamino]ethyl]formamide
CID 163403698
4-[2-(2-methoxyphenyl)ethylamino]butan-2-ol
CID 106261294
N-[(2,3-dimethoxyphenyl)methyl]-1,1-diphenylmethanamine
CID 30611700
3-fluoro-4-[1-[2-(2-methoxyphenyl)ethylamino]ethyl]phenol
CID 106259746
(E)-N-[2-(2,3-dimethoxyphenyl)ethyl]-3-phenylprop-2-enamide
CID 155112281
1,2-dimethoxy-3-[2-(sulfamoylamino)ethyl]benzene
CID 71659103
N-[2-[3-methoxy-2-(2-phenylethoxy)phenyl]ethyl]propan-1-amine
CID 70269096
1-[2-(2,3-dimethoxyphenyl)ethyl]-3-(2-methyl-6-propan-2-ylphenyl)urea
CID 3518744
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylbutan-1-amine
CID 17156042
2-[3-hydroxy-1-(3,4,5-trimethoxyphenyl)propyl]-5-methoxyphenol
CID 69132807

Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride?
The IUPAC name of 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride (CID 6366653) is 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride.
What is the SMILES notation for 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride?
The canonical SMILES for 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride is COc1cccc(CCNCCC(c2ccccc2)c2ccc(O)cc2O)c1OC.Cl.
What is the InChIKey of 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride?
The InChIKey is NJMVAGLRMIYUGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO4.ClH/c1-29-24-10-6-9-19(25(24)30-2)13-15-26-16-14-21(18-7-4-3-5-8-18)22-12-11-20(27)17-23(22)28;/h3-12,17,21,26-28H,13-16H2,1-2H3;1H.
What are the key properties of 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride?
4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride has a molecular weight of 443.97 g/mol, XLogP of 4.89, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-(2,3-dimethoxyphenyl)ethylamino]-1-phenylpropyl]benzene-1,3-diol;hydrochloride is sourced from PubChem (CID 6366653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).