tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate

C17H35N3O2 — CID 103723964

IUPACtert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NCCCCN
InChIInChI=1S/C17H35N3O2/c1-14(19-11-7-6-10-18)13-15-9-5-8-12-20(15)16(21)22-17(2,3)4/h14-15,19H,5-13,18H2,1-4H3
InChIKeyDZVAATSVRCULOV-UHFFFAOYSA-N
MW313.49 g/mol
LogP2.88
Rot. Bonds7

About tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate

tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate (PubChem CID 103723964) has the molecular formula C17H35N3O2 and a molecular weight of 313.49 g/mol. Its IUPAC name is tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
PubChem CID103723964
Molecular FormulaC17H35N3O2
Molecular Weight313.49 g/mol
Exact Mass313.27
IUPAC Nametert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate
SMILESCC(CC1CCCCN1C(=O)OC(C)(C)C)NCCCCN
InChIInChI=1S/C17H35N3O2/c1-14(19-11-7-6-10-18)13-15-9-5-8-12-20(15)16(21)22-17(2,3)4/h14-15,19H,5-13,18H2,1-4H3
InChIKeyDZVAATSVRCULOV-UHFFFAOYSA-N
XLogP2.88
TPSA67.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.49
LogP ≤ 52.88
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 2-[2-(2-aminoethylamino)propyl]pyrrolidine-1-carboxylate
CID 79540794
tert-butyl 2-[2-(pent-4-ynylamino)propyl]azepane-1-carboxylate
CID 106220705
tert-butyl 2-[2-[(4-amino-4-oxobutyl)amino]propyl]pyrrolidine-1-carboxylate
CID 103723630
tert-butyl 2-[2-(3-ethenoxypropylamino)propyl]piperidine-1-carboxylate
CID 103723939
tert-butyl 2-[2-[[(E)-pent-3-enyl]amino]propyl]piperidine-1-carboxylate
CID 104861282
tert-butyl 2-[2-(2-cyanoethylamino)propyl]piperidine-1-carboxylate
CID 79537473
tert-butyl 2-[2-(hydroxyamino)propyl]piperidine-1-carboxylate
CID 82687309
tert-butyl 2-[2-(2,2,2-trifluoroethylamino)propyl]piperidine-1-carboxylate
CID 103723920
tert-butyl 2-[2-(3-methylbutan-2-ylamino)propyl]piperidine-1-carboxylate
CID 103723941
tert-butyl 2-(2-aminopropyl)piperidine-1-carboxylate
CID 79549369
tert-butyl 2-[3-(propan-2-ylamino)propyl]piperidine-1-carboxylate
CID 71633110
tert-butyl 2-[2-(2-ethoxyethylamino)propyl]pyrrolidine-1-carboxylate
CID 79537441

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate (CID 103723964) is tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate is CC(CC1CCCCN1C(=O)OC(C)(C)C)NCCCCN.
What is the InChIKey of tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate?
The InChIKey is DZVAATSVRCULOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H35N3O2/c1-14(19-11-7-6-10-18)13-15-9-5-8-12-20(15)16(21)22-17(2,3)4/h14-15,19H,5-13,18H2,1-4H3.
What are the key properties of tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate?
tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate has a molecular weight of 313.49 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(4-aminobutylamino)propyl]piperidine-1-carboxylate is sourced from PubChem (CID 103723964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).