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

C17H36N2O3 — CID 103387541

IUPACtert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate
SMILESCCCCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H36N2O3/c1-6-7-8-9-12-18-15(14-21-5)11-10-13-19-16(20)22-17(2,3)4/h15,18H,6-14H2,1-5H3,(H,19,20)
InChIKeySSFHIWHQHRZYER-UHFFFAOYSA-N
MW316.49 g/mol
LogP3.48
Rot. Bonds12

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

tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate (PubChem CID 103387541) has the molecular formula C17H36N2O3 and a molecular weight of 316.49 g/mol. Its IUPAC name is tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate
PubChem CID103387541
Molecular FormulaC17H36N2O3
Molecular Weight316.49 g/mol
Exact Mass316.27
IUPAC Nametert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate
SMILESCCCCCCNC(CCCNC(=O)OC(C)(C)C)COC
InChIInChI=1S/C17H36N2O3/c1-6-7-8-9-12-18-15(14-21-5)11-10-13-19-16(20)22-17(2,3)4/h15,18H,6-14H2,1-5H3,(H,19,20)
InChIKeySSFHIWHQHRZYER-UHFFFAOYSA-N
XLogP3.48
TPSA59.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 53.48
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate?
The IUPAC name of tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate (CID 103387541) is tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate is CCCCCCNC(CCCNC(=O)OC(C)(C)C)COC.
What is the InChIKey of tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate?
The InChIKey is SSFHIWHQHRZYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H36N2O3/c1-6-7-8-9-12-18-15(14-21-5)11-10-13-19-16(20)22-17(2,3)4/h15,18H,6-14H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate?
tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate has a molecular weight of 316.49 g/mol, XLogP of 3.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(hexylamino)-5-methoxypentyl]carbamate is sourced from PubChem (CID 103387541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).