[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride

C21H26Cl2N2O2 — CID 171708461

IUPAC[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(OCCN)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-15-2-7-20(26-11-9-23)19(12-15)21(25)24-10-8-17(14-24)13-16-3-5-18(22)6-4-16;/h2-7,12,17H,8-11,13-14,23H2,1H3;1H
InChIKeyKHGUMXDRPIKNTQ-UHFFFAOYSA-N
MW409.36 g/mol
LogP4.11
Rot. Bonds6

About [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride

[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride (PubChem CID 171708461) has the molecular formula C21H26Cl2N2O2 and a molecular weight of 409.36 g/mol. Its IUPAC name is [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
PubChem CID171708461
Molecular FormulaC21H26Cl2N2O2
Molecular Weight409.36 g/mol
Exact Mass408.14
IUPAC Name[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride
SMILESCc1ccc(OCCN)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1.Cl
InChIInChI=1S/C21H25ClN2O2.ClH/c1-15-2-7-20(26-11-9-23)19(12-15)21(25)24-10-8-17(14-24)13-16-3-5-18(22)6-4-16;/h2-7,12,17H,8-11,13-14,23H2,1H3;1H
InChIKeyKHGUMXDRPIKNTQ-UHFFFAOYSA-N
XLogP4.11
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.36
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2-aminoethoxy)-5-methylphenyl]-[(2S,6R)-4-azatricyclo[5.2.2.02,6]undecan-4-yl]methanone
CID 118777352
[3-(aminomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 62504749
[2-(2-aminoethoxy)-5-chlorophenyl]-[(3R)-3-(3-methylphenyl)piperidin-1-yl]methanone
CID 126444298
[3-(bromomethyl)pyrrolidin-1-yl]-(2-methoxy-5-methylphenyl)methanone
CID 80668159
5-[3-[(4-chlorophenyl)methyl]pyrrolidine-1-carbonyl]-2-methyl-1H-pyridin-4-one;formic acid
CID 171710365
[(3S)-3-(aminomethyl)pyrrolidin-1-yl]-(5-chloro-2-propan-2-yloxyphenyl)methanone
CID 124611154
[3-(aminomethyl)pyrrolidin-1-yl]-[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methanone;hydrochloride
CID 119486917
(5-chloro-2-propoxyphenyl)-[(3S)-3-hydroxypyrrolidin-1-yl]methanone
CID 71973264
[(3R)-3-aminopyrrolidin-1-yl]-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 119411536
[(3aR,7aS)-5-methyl-1,3,3a,4,7,7a-hexahydroisoindol-2-yl]-[2-(2-aminoethoxy)-5-chlorophenyl]methanone
CID 118783454
(3-aminopiperidin-1-yl)-(5-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 119380845
[3-(aminomethyl)pyrrolidin-1-yl]-(2,4-dimethylphenyl)methanone
CID 55030892

Frequently Asked Questions

What is the IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The IUPAC name of [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride (CID 171708461) is [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride.
What is the SMILES notation for [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The canonical SMILES for [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride is Cc1ccc(OCCN)c(C(=O)N2CCC(Cc3ccc(Cl)cc3)C2)c1.Cl.
What is the InChIKey of [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
The InChIKey is KHGUMXDRPIKNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN2O2.ClH/c1-15-2-7-20(26-11-9-23)19(12-15)21(25)24-10-8-17(14-24)13-16-3-5-18(22)6-4-16;/h2-7,12,17H,8-11,13-14,23H2,1H3;1H.
What are the key properties of [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride?
[2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride has a molecular weight of 409.36 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-aminoethoxy)-5-methylphenyl]-[3-[(4-chlorophenyl)methyl]pyrrolidin-1-yl]methanone;hydrochloride is sourced from PubChem (CID 171708461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).