tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate

C15H31N3O2 — CID 107254670

IUPACtert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCCCN)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N3O2/c1-14(2,3)20-13(19)18-10-5-7-15(4,12-18)11-17-9-6-8-16/h17H,5-12,16H2,1-4H3
InChIKeyCDHGUXJHMYXANE-UHFFFAOYSA-N
MW285.43 g/mol
LogP1.96
Rot. Bonds5

About tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate

tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate (PubChem CID 107254670) has the molecular formula C15H31N3O2 and a molecular weight of 285.43 g/mol. Its IUPAC name is tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
PubChem CID107254670
Molecular FormulaC15H31N3O2
Molecular Weight285.43 g/mol
Exact Mass285.24
IUPAC Nametert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate
SMILESCC1(CNCCCN)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C15H31N3O2/c1-14(2,3)20-13(19)18-10-5-7-15(4,12-18)11-17-9-6-8-16/h17H,5-12,16H2,1-4H3
InChIKeyCDHGUXJHMYXANE-UHFFFAOYSA-N
XLogP1.96
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.43
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[(2,2-dimethoxyethylamino)methyl]-3-methylpiperidine-1-carboxylate
CID 107254672
tert-butyl (3R)-3-(methoxymethyl)-3-methylpiperidine-1-carboxylate
CID 129395641
tert-butyl 3-[[(4-bromothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254661
tert-butyl 3-[[(5-iodofuran-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 107254655
tert-butyl (3R)-3-(aminomethyl)-3-methylpyrrolidine-1-carboxylate
CID 96566504
tert-butyl 4-[(4-aminobutylamino)methyl]-4-hydroxypiperidine-1-carboxylate
CID 126847200
tert-butyl 3-methyl-3-[(4-methylpentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530876
tert-butyl 3-(3-aminopropyl)-3-fluoropiperidine-1-carboxylate
CID 126738763
tert-butyl 3-[[(3-methoxycyclobutyl)amino]methyl]-3-methylpiperidine-1-carboxylate
CID 104872140
tert-butyl 3-methyl-3-[(pentan-2-ylamino)methyl]piperidine-1-carboxylate
CID 104530867
tert-butyl 3-[[(5-cyanothiophen-2-yl)methylamino]methyl]-3-methylpiperidine-1-carboxylate
CID 113415210
tert-butyl 4-[[(1-methylcyclopentyl)methylamino]methyl]piperidine-1-carboxylate
CID 103730249

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate (CID 107254670) is tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate is CC1(CNCCCN)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate?
The InChIKey is CDHGUXJHMYXANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H31N3O2/c1-14(2,3)20-13(19)18-10-5-7-15(4,12-18)11-17-9-6-8-16/h17H,5-12,16H2,1-4H3.
What are the key properties of tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate?
tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate has a molecular weight of 285.43 g/mol, XLogP of 1.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(3-aminopropylamino)methyl]-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 107254670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).