tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate

C13H24N2O2 — CID 155407048

IUPACtert-butyl N-[4-(butylamino)but-2-ynyl]carbamate
SMILESCCCCNCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-5-6-9-14-10-7-8-11-15-12(16)17-13(2,3)4/h14H,5-6,9-11H2,1-4H3,(H,15,16)
InChIKeyBRVOCNPHHFVVRT-UHFFFAOYSA-N
MW240.35 g/mol
LogP1.90
Rot. Bonds5

About tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate

tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate (PubChem CID 155407048) has the molecular formula C13H24N2O2 and a molecular weight of 240.35 g/mol. Its IUPAC name is tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(butylamino)but-2-ynyl]carbamate
PubChem CID155407048
Molecular FormulaC13H24N2O2
Molecular Weight240.35 g/mol
Exact Mass240.18
IUPAC Nametert-butyl N-[4-(butylamino)but-2-ynyl]carbamate
SMILESCCCCNCC#CCNC(=O)OC(C)(C)C
InChIInChI=1S/C13H24N2O2/c1-5-6-9-14-10-7-8-11-15-12(16)17-13(2,3)4/h14H,5-6,9-11H2,1-4H3,(H,15,16)
InChIKeyBRVOCNPHHFVVRT-UHFFFAOYSA-N
XLogP1.90
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.35
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-butylcarbamate;methane
CID 153346289
tert-butyl N-[2-(octadecylamino)ethyl]carbamate
CID 168851346
tert-butyl N-[3-(decylamino)propyl]carbamate
CID 103821957
tert-butyl N-[4-(propylamino)butyl]carbamate
CID 86071285
tert-butyl N-pentylcarbamate;bis(pentane)
CID 171066640
tert-butyl N-[2-(but-2-ynylamino)ethyl]carbamate
CID 115866342
tert-butyl N-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]propyl]carbamate
CID 10404463
tert-butyl N-[4-(hexylamino)butyl]carbamate;2,2,2-trifluoroacetaldehyde
CID 160758432
tert-butyl N-nonylcarbamate;ethane
CID 168941348
tert-butyl N-(4-aminobut-2-ynyl)carbamate;hydrochloride
CID 178189908
tert-butyl N-[2-[2-(pentylamino)ethoxy]ethyl]carbamate
CID 167579388
tert-butyl N-[6-[6-[(2-methylpropan-2-yl)oxycarbonylamino]hexylamino]hexyl]carbamate
CID 15570048

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate?
The IUPAC name of tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate (CID 155407048) is tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate is CCCCNCC#CCNC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate?
The InChIKey is BRVOCNPHHFVVRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2O2/c1-5-6-9-14-10-7-8-11-15-12(16)17-13(2,3)4/h14H,5-6,9-11H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate?
tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate has a molecular weight of 240.35 g/mol, XLogP of 1.90, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(butylamino)but-2-ynyl]carbamate is sourced from PubChem (CID 155407048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).