2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride

C19H22ClNO3 — CID 171385071

IUPAC2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(CN2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO3.ClH/c21-19(22)17-12-16(13-20-10-4-5-11-20)8-9-18(17)23-14-15-6-2-1-3-7-15;/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22);1H
InChIKeyCTPKXWPLQQGDET-UHFFFAOYSA-N
MW347.84 g/mol
LogP3.98
Rot. Bonds6

About 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride

2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride (PubChem CID 171385071) has the molecular formula C19H22ClNO3 and a molecular weight of 347.84 g/mol. Its IUPAC name is 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
PubChem CID171385071
Molecular FormulaC19H22ClNO3
Molecular Weight347.84 g/mol
Exact Mass347.13
IUPAC Name2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride
SMILESCl.O=C(O)c1cc(CN2CCCC2)ccc1OCc1ccccc1
InChIInChI=1S/C19H21NO3.ClH/c21-19(22)17-12-16(13-20-10-4-5-11-20)8-9-18(17)23-14-15-6-2-1-3-7-15;/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22);1H
InChIKeyCTPKXWPLQQGDET-UHFFFAOYSA-N
XLogP3.98
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine;oxalic acid
CID 23724207
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
5-(nitrosomethyl)-2-phenylmethoxybenzoic acid
CID 57013036
1-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperidine-3-carboxylic acid
CID 122040812
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide;oxalic acid
CID 23724334
1-[(4-fluorophenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 90483788
4-phenylmethoxy-2,6-bis(pyrrolidin-1-ylmethyl)phenol
CID 13417334
5-formyl-2-phenylmethoxybenzoic acid
CID 969870
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-4-piperidin-1-ylpiperidine
CID 1375678
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
azepan-1-yl-[1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidin-3-yl]methanone;oxalic acid
CID 2933537
1-[(3-methoxy-4-phenylmethoxyphenyl)methyl]piperidine-4-carbohydrazide
CID 54848264

Frequently Asked Questions

What is the IUPAC name of 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride?
The IUPAC name of 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride (CID 171385071) is 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride.
What is the SMILES notation for 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride?
The canonical SMILES for 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride is Cl.O=C(O)c1cc(CN2CCCC2)ccc1OCc1ccccc1.
What is the InChIKey of 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride?
The InChIKey is CTPKXWPLQQGDET-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3.ClH/c21-19(22)17-12-16(13-20-10-4-5-11-20)8-9-18(17)23-14-15-6-2-1-3-7-15;/h1-3,6-9,12H,4-5,10-11,13-14H2,(H,21,22);1H.
What are the key properties of 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride?
2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride has a molecular weight of 347.84 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylmethoxy-5-(pyrrolidin-1-ylmethyl)benzoic acid;hydrochloride is sourced from PubChem (CID 171385071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).