tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine

C18H26N2O2 — CID 158412865

IUPACtert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
SMILESC.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNCC#C
InChIInChI=1S/C11H15NO2.C6H7N.CH4/c1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-3-5-7-6-4-2;/h1-2H,8-9H2,3-5H3;1-2,7H,5-6H2;1H4
InChIKeyGZNIPOXKFLPKCU-UHFFFAOYSA-N
MW302.42 g/mol
LogP1.97
Rot. Bonds4

About tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine

tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine (PubChem CID 158412865) has the molecular formula C18H26N2O2 and a molecular weight of 302.42 g/mol. Its IUPAC name is tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine.

Molecular Properties

Compound Nametert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
PubChem CID158412865
Molecular FormulaC18H26N2O2
Molecular Weight302.42 g/mol
Exact Mass302.20
IUPAC Nametert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine
SMILESC.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNCC#C
InChIInChI=1S/C11H15NO2.C6H7N.CH4/c1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-3-5-7-6-4-2;/h1-2H,8-9H2,3-5H3;1-2,7H,5-6H2;1H4
InChIKeyGZNIPOXKFLPKCU-UHFFFAOYSA-N
XLogP1.97
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.42
LogP ≤ 51.97
H-Bond Donors ≤ 51
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-(cyanomethyl)-N-prop-2-ynylcarbamate
CID 130483940
tert-butyl N-(3-cyclopropyl-2-oxopropyl)-N-prop-2-ynylcarbamate
CID 165468013
tert-butyl N-(cyclobutylmethyl)-N-prop-2-ynylcarbamate
CID 132851274
tert-butyl N-[(E)-4-bromobut-2-enyl]-N-prop-2-ynylcarbamate
CID 102176875
(2,5-dihydroxypyrrol-1-yl) 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 123734179
butyl 2-[(2-methylpropan-2-yl)oxycarbonyl-prop-2-ynylamino]acetate
CID 87489537
tert-butyl N-(furan-2-ylmethyl)-N-prop-2-ynylcarbamate
CID 10966474
tert-butyl N-(cyanomethyl)-N-[2-[cyanomethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethyl]carbamate
CID 23299905
acetaldehyde;acetylene;tert-butyl N,N-diethylcarbamate
CID 143752017
methyl N-(cyclopropylmethyl)-N-prop-2-ynylcarbamate
CID 115549687
tert-butyl N-cyclopropyl-N-[3-(prop-2-ynylamino)propyl]carbamate
CID 107242920
3-[2-carboxyethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoic acid
CID 15666718

Frequently Asked Questions

What is the IUPAC name of tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine?
The IUPAC name of tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine (CID 158412865) is tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine.
What is the SMILES notation for tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine?
The canonical SMILES for tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine is C.C#CCN(CC#C)C(=O)OC(C)(C)C.C#CCNCC#C.
What is the InChIKey of tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine?
The InChIKey is GZNIPOXKFLPKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2.C6H7N.CH4/c1-6-8-12(9-7-2)10(13)14-11(3,4)5;1-3-5-7-6-4-2;/h1-2H,8-9H2,3-5H3;1-2,7H,5-6H2;1H4.
What are the key properties of tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine?
tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine has a molecular weight of 302.42 g/mol, XLogP of 1.97, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N,N-bis(prop-2-ynyl)carbamate;methane;N-prop-2-ynylprop-2-yn-1-amine is sourced from PubChem (CID 158412865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).