benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate

C17H27N3O2 — CID 66564337

IUPACbenzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CCN)CC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H27N3O2/c1-19(11-9-18)12-16-8-5-10-20(13-16)17(21)22-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14,18H2,1H3
InChIKeyANTBFOSLLIAABV-UHFFFAOYSA-N
MW305.42 g/mol
LogP1.93
Rot. Bonds6

About benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate

benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate (PubChem CID 66564337) has the molecular formula C17H27N3O2 and a molecular weight of 305.42 g/mol. Its IUPAC name is benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
PubChem CID66564337
Molecular FormulaC17H27N3O2
Molecular Weight305.42 g/mol
Exact Mass305.21
IUPAC Namebenzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate
SMILESCN(CCN)CC1CCCN(C(=O)OCc2ccccc2)C1
InChIInChI=1S/C17H27N3O2/c1-19(11-9-18)12-16-8-5-10-20(13-16)17(21)22-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14,18H2,1H3
InChIKeyANTBFOSLLIAABV-UHFFFAOYSA-N
XLogP1.93
TPSA58.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl (3S)-3-[[2-aminoethyl(cyclopropyl)amino]methyl]piperidine-1-carboxylate
CID 96552357
benzyl 3-[[(2-chloroacetyl)-methylamino]methyl]piperidine-1-carboxylate
CID 66564725
benzyl 3-[[ethyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 66564306
benzyl (3S)-3-[[cyclopropyl(2-hydroxyethyl)amino]methyl]piperidine-1-carboxylate
CID 96552079
benzyl 3-[2-aminoethyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66563965
benzyl 3-[[2-aminoethyl(cyclopropyl)amino]methyl]pyrrolidine-1-carboxylate
CID 66564376
benzyl 3-(bromomethyl)piperidine-1-carboxylate
CID 23000675
benzyl (3S)-3-(acetyloxymethyl)piperidine-1-carboxylate
CID 10589659
benzyl 3-[2-aminoethyl(propan-2-yl)amino]piperidine-1-carboxylate
CID 66564362
benzyl (3S)-3-[[(2-chloroacetyl)-propan-2-ylamino]methyl]piperidine-1-carboxylate
CID 96552575
benzyl 3-[(N-propanoylanilino)methyl]azepane-1-carboxylate
CID 20598087
benzyl (3R)-3-[[(2-aminoacetyl)amino]methyl]piperidine-1-carboxylate
CID 96552603

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate?
The IUPAC name of benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate (CID 66564337) is benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate.
What is the SMILES notation for benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate?
The canonical SMILES for benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate is CN(CCN)CC1CCCN(C(=O)OCc2ccccc2)C1.
What is the InChIKey of benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate?
The InChIKey is ANTBFOSLLIAABV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O2/c1-19(11-9-18)12-16-8-5-10-20(13-16)17(21)22-14-15-6-3-2-4-7-15/h2-4,6-7,16H,5,8-14,18H2,1H3.
What are the key properties of benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate?
benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate has a molecular weight of 305.42 g/mol, XLogP of 1.93, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[[2-aminoethyl(methyl)amino]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 66564337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).