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

C15H33N3O3 — CID 103389104

IUPACtert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCCN
InChIInChI=1S/C15H33N3O3/c1-15(2,3)21-14(19)18-11-7-8-13(12-20-4)17-10-6-5-9-16/h13,17H,5-12,16H2,1-4H3,(H,18,19)
InChIKeyIUMSPMRALKLVQY-UHFFFAOYSA-N
MW303.45 g/mol
LogP1.63
Rot. Bonds11

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

tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate (PubChem CID 103389104) has the molecular formula C15H33N3O3 and a molecular weight of 303.45 g/mol. Its IUPAC name is tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate
PubChem CID103389104
Molecular FormulaC15H33N3O3
Molecular Weight303.45 g/mol
Exact Mass303.25
IUPAC Nametert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate
SMILESCOCC(CCCNC(=O)OC(C)(C)C)NCCCCN
InChIInChI=1S/C15H33N3O3/c1-15(2,3)21-14(19)18-11-7-8-13(12-20-4)17-10-6-5-9-16/h13,17H,5-12,16H2,1-4H3,(H,18,19)
InChIKeyIUMSPMRALKLVQY-UHFFFAOYSA-N
XLogP1.63
TPSA85.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 51.63
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-(4-aminobutylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate (CID 103389104) is tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate is COCC(CCCNC(=O)OC(C)(C)C)NCCCCN.
What is the InChIKey of tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate?
The InChIKey is IUMSPMRALKLVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H33N3O3/c1-15(2,3)21-14(19)18-11-7-8-13(12-20-4)17-10-6-5-9-16/h13,17H,5-12,16H2,1-4H3,(H,18,19).
What are the key properties of tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate has a molecular weight of 303.45 g/mol, XLogP of 1.63, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(4-aminobutylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103389104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).