tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate

C14H31N3O3 — CID 103389101

IUPACtert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCN
InChIInChI=1S/C14H31N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-11,15H2,1-4H3,(H,17,18)
InChIKeyJLZRGVGOEKANPF-UHFFFAOYSA-N
MW289.42 g/mol
LogP1.24
Rot. Bonds10

About tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate

tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate (PubChem CID 103389101) has the molecular formula C14H31N3O3 and a molecular weight of 289.42 g/mol. Its IUPAC name is tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate
PubChem CID103389101
Molecular FormulaC14H31N3O3
Molecular Weight289.42 g/mol
Exact Mass289.24
IUPAC Nametert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCN
InChIInChI=1S/C14H31N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-11,15H2,1-4H3,(H,17,18)
InChIKeyJLZRGVGOEKANPF-UHFFFAOYSA-N
XLogP1.24
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 51.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate (CID 103389101) is tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCCCN.
What is the InChIKey of tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate?
The InChIKey is JLZRGVGOEKANPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31N3O3/c1-14(2,3)20-13(18)17-9-5-7-12(11-19-4)16-10-6-8-15/h12,16H,5-11,15H2,1-4H3,(H,17,18).
What are the key properties of tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate has a molecular weight of 289.42 g/mol, XLogP of 1.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-aminopropylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103389101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).