methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate

C15H21ClN2O2 — CID 120836635

IUPACmethyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC(CN)C2)c1
InChIInChI=1S/C15H21ClN2O2/c1-20-15(19)12-4-5-14(16)13(7-12)10-18-6-2-3-11(8-17)9-18/h4-5,7,11H,2-3,6,8-10,17H2,1H3
InChIKeyRNJALHUSCYHBKW-UHFFFAOYSA-N
MW296.80 g/mol
LogP2.30
Rot. Bonds4

About methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate

methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate (PubChem CID 120836635) has the molecular formula C15H21ClN2O2 and a molecular weight of 296.80 g/mol. Its IUPAC name is methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
PubChem CID120836635
Molecular FormulaC15H21ClN2O2
Molecular Weight296.80 g/mol
Exact Mass296.13
IUPAC Namemethyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate
SMILESCOC(=O)c1ccc(Cl)c(CN2CCCC(CN)C2)c1
InChIInChI=1S/C15H21ClN2O2/c1-20-15(19)12-4-5-14(16)13(7-12)10-18-6-2-3-11(8-17)9-18/h4-5,7,11H,2-3,6,8-10,17H2,1H3
InChIKeyRNJALHUSCYHBKW-UHFFFAOYSA-N
XLogP2.30
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[[(3R)-3-aminopiperidin-1-yl]methyl]-4-chlorobenzoate
CID 120845913
methyl 3-[(3-aminopiperidin-1-yl)methyl]-4-chlorobenzoate
CID 120834745
methyl 4-chloro-3-[[3-(hydroxymethyl)piperidin-1-yl]methyl]benzoate
CID 110027496
methyl 4-chloro-3-[[3-(methylaminomethyl)piperidin-1-yl]methyl]benzoate
CID 120835692
methyl 4-chloro-3-[(3-hydroxypiperidin-1-yl)methyl]benzoate
CID 110027489
methyl 4-chloro-3-[[3-(methylaminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 120838389
methyl 3-[[2-(aminomethyl)pyrrolidin-1-yl]methyl]-4-chlorobenzoate;hydrochloride
CID 120841858
[1-[(2,5-dichlorophenyl)methyl]piperidin-3-yl]methanamine
CID 65318797
methyl 3-chloro-4-(pyrrolidin-1-ylmethyl)benzoate
CID 21182738
methyl 3-[(4-amino-1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl)methyl]-4-chlorobenzoate
CID 120844020
methyl 4-chloro-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]benzoate
CID 110027492
methyl 4-chloro-3-(piperazin-1-ylmethyl)benzoate;hydrochloride
CID 120833596

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate?
The IUPAC name of methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate (CID 120836635) is methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate.
What is the SMILES notation for methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate?
The canonical SMILES for methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate is COC(=O)c1ccc(Cl)c(CN2CCCC(CN)C2)c1.
What is the InChIKey of methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate?
The InChIKey is RNJALHUSCYHBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClN2O2/c1-20-15(19)12-4-5-14(16)13(7-12)10-18-6-2-3-11(8-17)9-18/h4-5,7,11H,2-3,6,8-10,17H2,1H3.
What are the key properties of methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate?
methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate has a molecular weight of 296.80 g/mol, XLogP of 2.30, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(aminomethyl)piperidin-1-yl]methyl]-4-chlorobenzoate is sourced from PubChem (CID 120836635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).