tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate

C16H34N2O2 — CID 106023862

IUPACtert-butyl N-[3-(octan-4-ylamino)propyl]carbamate
SMILESCCCCC(CCC)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O2/c1-6-8-11-14(10-7-2)17-12-9-13-18-15(19)20-16(3,4)5/h14,17H,6-13H2,1-5H3,(H,18,19)
InChIKeyYIJMSWRLMCPHEN-UHFFFAOYSA-N
MW286.46 g/mol
LogP3.85
Rot. Bonds10

About tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate

tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate (PubChem CID 106023862) has the molecular formula C16H34N2O2 and a molecular weight of 286.46 g/mol. Its IUPAC name is tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(octan-4-ylamino)propyl]carbamate
PubChem CID106023862
Molecular FormulaC16H34N2O2
Molecular Weight286.46 g/mol
Exact Mass286.26
IUPAC Nametert-butyl N-[3-(octan-4-ylamino)propyl]carbamate
SMILESCCCCC(CCC)NCCCNC(=O)OC(C)(C)C
InChIInChI=1S/C16H34N2O2/c1-6-8-11-14(10-7-2)17-12-9-13-18-15(19)20-16(3,4)5/h14,17H,6-13H2,1-5H3,(H,18,19)
InChIKeyYIJMSWRLMCPHEN-UHFFFAOYSA-N
XLogP3.85
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.46
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-(butylamino)hexyl]carbamate
CID 107256535
tert-butyl N-[3-(pentan-2-ylamino)propyl]carbamate
CID 81344324
tert-butyl N-[2-(octan-4-ylamino)propyl]carbamate
CID 106022993
tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[4-(2-butoxyethylamino)-5-methoxypentyl]carbamate
CID 103389448
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-tert-butyl-N-[2-(octan-4-ylamino)ethyl]carbamate
CID 106023012
tert-butyl N-[4-(heptan-3-ylamino)butan-2-yl]carbamate
CID 103901691
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-decan-5-ylcarbamate
CID 174754300
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[3-(5-methylhexan-2-ylamino)propyl]carbamate
CID 81344613

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate?
The IUPAC name of tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate (CID 106023862) is tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate is CCCCC(CCC)NCCCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate?
The InChIKey is YIJMSWRLMCPHEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N2O2/c1-6-8-11-14(10-7-2)17-12-9-13-18-15(19)20-16(3,4)5/h14,17H,6-13H2,1-5H3,(H,18,19).
What are the key properties of tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate?
tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate has a molecular weight of 286.46 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(octan-4-ylamino)propyl]carbamate is sourced from PubChem (CID 106023862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).