4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

C21H29ClN2O3 — CID 120962652

IUPAC4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCCOc1cc(CNCC2CNCC2O)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-2-25-21-10-17(11-22-12-18-13-23-14-19(18)24)8-9-20(21)26-15-16-6-4-3-5-7-16;/h3-10,18-19,22-24H,2,11-15H2,1H3;1H
InChIKeyKYEKMSLSEZJQQS-UHFFFAOYSA-N
MW392.93 g/mol
LogP2.76
Rot. Bonds9

About 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride

4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (PubChem CID 120962652) has the molecular formula C21H29ClN2O3 and a molecular weight of 392.93 g/mol. Its IUPAC name is 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.

Molecular Properties

Compound Name4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
PubChem CID120962652
Molecular FormulaC21H29ClN2O3
Molecular Weight392.93 g/mol
Exact Mass392.19
IUPAC Name4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
SMILESCCOc1cc(CNCC2CNCC2O)ccc1OCc1ccccc1.Cl
InChIInChI=1S/C21H28N2O3.ClH/c1-2-25-21-10-17(11-22-12-18-13-23-14-19(18)24)8-9-20(21)26-15-16-6-4-3-5-7-16;/h3-10,18-19,22-24H,2,11-15H2,1H3;1H
InChIKeyKYEKMSLSEZJQQS-UHFFFAOYSA-N
XLogP2.76
TPSA62.75 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.93
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(4-methoxy-3-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962110
4-[[(3-ethoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963111
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone;hydrochloride
CID 120962274
4-[[(3-methoxy-4-propoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962016
2-[2-ethoxy-4-[[(4-hydroxypyrrolidin-3-yl)methylamino]methyl]phenoxy]-1-piperidin-1-ylethanone
CID 120962275
1-(3-ethoxy-4-phenylmethoxyphenyl)-N-(pyridin-2-ylmethyl)methanamine;hydrochloride
CID 6459415
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 119123122
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]-2-(4-methoxyphenyl)ethanamine;hydrochloride
CID 17292781
N-[(3-ethoxy-4-phenylmethoxyphenyl)methyl]butan-2-amine;hydrochloride
CID 17291399
4-[[(3-bromo-4-methylphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120963056
2-(2-ethoxyphenoxy)-N-[(4-hydroxypyrrolidin-3-yl)methyl]acetamide;hydrochloride
CID 120948074
4-[[[6-(N-methylanilino)-3-pyridinyl]methylamino]methyl]pyrrolidin-3-ol;hydrochloride
CID 120962078

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The IUPAC name of 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride (CID 120962652) is 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride.
What is the SMILES notation for 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The canonical SMILES for 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is CCOc1cc(CNCC2CNCC2O)ccc1OCc1ccccc1.Cl.
What is the InChIKey of 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
The InChIKey is KYEKMSLSEZJQQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3.ClH/c1-2-25-21-10-17(11-22-12-18-13-23-14-19(18)24)8-9-20(21)26-15-16-6-4-3-5-7-16;/h3-10,18-19,22-24H,2,11-15H2,1H3;1H.
What are the key properties of 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride?
4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride has a molecular weight of 392.93 g/mol, XLogP of 2.76, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-ethoxy-4-phenylmethoxyphenyl)methylamino]methyl]pyrrolidin-3-ol;hydrochloride is sourced from PubChem (CID 120962652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).