[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride

C17H26Cl2N2O3 — CID 119484252

IUPAC[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(CN)C2)cc1OCC.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-3-7-23-16-14(18)8-13(9-15(16)22-4-2)17(21)20-6-5-12(10-19)11-20;/h8-9,12H,3-7,10-11,19H2,1-2H3;1H
InChIKeyXYZRWLAIYBLTCO-UHFFFAOYSA-N
MW377.31 g/mol
LogP3.37
Rot. Bonds7

About [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride

[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride (PubChem CID 119484252) has the molecular formula C17H26Cl2N2O3 and a molecular weight of 377.31 g/mol. Its IUPAC name is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride.

Molecular Properties

Compound Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
PubChem CID119484252
Molecular FormulaC17H26Cl2N2O3
Molecular Weight377.31 g/mol
Exact Mass376.13
IUPAC Name[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
SMILESCCCOc1c(Cl)cc(C(=O)N2CCC(CN)C2)cc1OCC.Cl
InChIInChI=1S/C17H25ClN2O3.ClH/c1-3-7-23-16-14(18)8-13(9-15(16)22-4-2)17(21)20-6-5-12(10-19)11-20;/h8-9,12H,3-7,10-11,19H2,1-2H3;1H
InChIKeyXYZRWLAIYBLTCO-UHFFFAOYSA-N
XLogP3.37
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.31
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(aminomethyl)pyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119484913
[(3R)-3-aminopyrrolidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone;hydrochloride
CID 119410946
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(ethylaminomethyl)piperidin-1-yl]methanone
CID 119645244
(3-chloro-5-ethoxy-4-propoxyphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone
CID 119636050
[4-(3-aminopropoxy)piperidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride
CID 119662351
(3-chloro-5-ethoxy-4-propoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119560795
azetidin-1-yl-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone
CID 78805812
(3S)-1-(3-chloro-5-ethoxy-4-propoxybenzoyl)piperidine-3-carboxylic acid
CID 119113678
(3-chloro-5-ethoxy-4-propoxyphenyl)-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 60559152
[(3R)-3-(aminomethyl)pyrrolidin-1-yl]-(3-bromo-5-methoxy-4-propoxyphenyl)methanone
CID 124611529
[4-(1-aminoethyl)piperidin-1-yl]-(4-butoxy-3-chloro-5-ethoxyphenyl)methanone
CID 119518487
(4-butoxy-3-chloro-5-ethoxyphenyl)-[4-(methylamino)piperidin-1-yl]methanone
CID 119561521

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The IUPAC name of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride (CID 119484252) is [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride.
What is the SMILES notation for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The canonical SMILES for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride is CCCOc1c(Cl)cc(C(=O)N2CCC(CN)C2)cc1OCC.Cl.
What is the InChIKey of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
The InChIKey is XYZRWLAIYBLTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN2O3.ClH/c1-3-7-23-16-14(18)8-13(9-15(16)22-4-2)17(21)20-6-5-12(10-19)11-20;/h8-9,12H,3-7,10-11,19H2,1-2H3;1H.
What are the key properties of [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride?
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride has a molecular weight of 377.31 g/mol, XLogP of 3.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-ethoxy-4-propoxyphenyl)methanone;hydrochloride is sourced from PubChem (CID 119484252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).