methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride

C14H20Cl2N2O2 — CID 120841858

IUPACmethyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC2CN)c1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-19-14(18)10-4-5-13(15)11(7-10)9-17-6-2-3-12(17)8-16;/h4-5,7,12H,2-3,6,8-9,16H2,1H3;1H
InChIKeyNKTNQJLOYQBFAW-UHFFFAOYSA-N
MW319.23 g/mol
LogP2.47
Rot. Bonds4

About methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride

methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride (PubChem CID 120841858) has the molecular formula C14H20Cl2N2O2 and a molecular weight of 319.23 g/mol. Its IUPAC name is methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namemethyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
PubChem CID120841858
Molecular FormulaC14H20Cl2N2O2
Molecular Weight319.23 g/mol
Exact Mass318.09
IUPAC Namemethyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC2CN)c1.Cl
InChIInChI=1S/C14H19ClN2O2.ClH/c1-19-14(18)10-4-5-13(15)11(7-10)9-17-6-2-3-12(17)8-16;/h4-5,7,12H,2-3,6,8-9,16H2,1H3;1H
InChIKeyNKTNQJLOYQBFAW-UHFFFAOYSA-N
XLogP2.47
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.23
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
CID 120836635
methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
[1-[(2-chloro-5-fluorophenyl)methyl]pyrrolidin-2-yl]methanamine;hydrochloride
CID 120966357
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
[(2S)-1-[(2,5-dichlorophenyl)methyl]piperidin-2-yl]methanamine
CID 86329767
methyl 4-chloro-3-[[(2S)-2-methylpiperazin-1-yl]methyl]benzoate
CID 120839051
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596
3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-fluorobenzamide
CID 113284506
methyl 4-chloro-3-[[(2R,6S)-2,6-dimethylpiperazin-1-yl]methyl]benzoate;hydrochloride
CID 120844686

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride?
The IUPAC name of methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride (CID 120841858) is methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride.
What is the SMILES notation for methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride?
The canonical SMILES for methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride is COC(=O)c1ccc(Cl)c(CN2CCCC2CN)c1.Cl.
What is the InChIKey of methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride?
The InChIKey is NKTNQJLOYQBFAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN2O2.ClH/c1-19-14(18)10-4-5-13(15)11(7-10)9-17-6-2-3-12(17)8-16;/h4-5,7,12H,2-3,6,8-9,16H2,1H3;1H.
What are the key properties of methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride?
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride has a molecular weight of 319.23 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 120841858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).