tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate

C18H37N3O2 — CID 107442987

IUPACtert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)C(CN)CNCC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-14(2)15(11-19)12-20-13-18(6)7-9-21(10-8-18)16(22)23-17(3,4)5/h14-15,20H,7-13,19H2,1-6H3
InChIKeyLSQMVSSRZIYPDO-UHFFFAOYSA-N
MW327.51 g/mol
LogP2.84
Rot. Bonds6

About tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate

tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate (PubChem CID 107442987) has the molecular formula C18H37N3O2 and a molecular weight of 327.51 g/mol. Its IUPAC name is tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate
PubChem CID107442987
Molecular FormulaC18H37N3O2
Molecular Weight327.51 g/mol
Exact Mass327.29
IUPAC Nametert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate
SMILESCC(C)C(CN)CNCC1(C)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H37N3O2/c1-14(2)15(11-19)12-20-13-18(6)7-9-21(10-8-18)16(22)23-17(3,4)5/h14-15,20H,7-13,19H2,1-6H3
InChIKeyLSQMVSSRZIYPDO-UHFFFAOYSA-N
XLogP2.84
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.51
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(2-ethylbutylamino)methyl]-4-methylpiperidine-1-carboxylate
CID 107254611
tert-butyl 4-methyl-4-(methylaminomethyl)piperidine-1-carboxylate
CID 131142821
tert-butyl 4-methyl-4-[(2-methylpentan-3-ylamino)methyl]piperidine-1-carboxylate
CID 104537832
tert-butyl 4-[[2-(aminomethyl)-3-methylbutyl]amino]piperidine-1-carboxylate
CID 107442932
tert-butyl 4-[[(3-hydroxy-2,2-dimethylpropyl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 107254572
tert-butyl 4-(2-aminoethyl)-4-methylpiperidine-1-carboxylate
CID 66660873
tert-butyl 4-[[(1-methoxy-3-methylbutan-2-yl)amino]methyl]-4-methylpiperidine-1-carboxylate
CID 104537831
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 4-hydroxy-4-[(2-methylpropylamino)methyl]piperidine-1-carboxylate
CID 54250356
tert-butyl 4-methyl-4-(2-methylpropylamino)piperidine-1-carboxylate
CID 104956396
tert-butyl 4-[[(1-methylcyclopropyl)methylamino]methyl]piperidine-1-carboxylate
CID 103766065
tert-butyl 4-methyl-4-[(1-methylsulfonylpropan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104537826

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate (CID 107442987) is tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate is CC(C)C(CN)CNCC1(C)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate?
The InChIKey is LSQMVSSRZIYPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H37N3O2/c1-14(2)15(11-19)12-20-13-18(6)7-9-21(10-8-18)16(22)23-17(3,4)5/h14-15,20H,7-13,19H2,1-6H3.
What are the key properties of tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate?
tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate has a molecular weight of 327.51 g/mol, XLogP of 2.84, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[[2-(aminomethyl)-3-methylbutyl]amino]methyl]-4-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107442987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).