tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate

C16H32N4O2 — CID 107443028

IUPACtert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)C(C#N)NCCN(C)C
InChIInChI=1S/C16H32N4O2/c1-12(2)13(11-19-15(21)22-16(3,4)5)14(10-17)18-8-9-20(6)7/h12-14,18H,8-9,11H2,1-7H3,(H,19,21)
InChIKeyXJQFVZMRAMGFBI-UHFFFAOYSA-N
MW312.46 g/mol
LogP1.83
Rot. Bonds8

About tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate

tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate (PubChem CID 107443028) has the molecular formula C16H32N4O2 and a molecular weight of 312.46 g/mol. Its IUPAC name is tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate
PubChem CID107443028
Molecular FormulaC16H32N4O2
Molecular Weight312.46 g/mol
Exact Mass312.25
IUPAC Nametert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate
SMILESCC(C)C(CNC(=O)OC(C)(C)C)C(C#N)NCCN(C)C
InChIInChI=1S/C16H32N4O2/c1-12(2)13(11-19-15(21)22-16(3,4)5)14(10-17)18-8-9-20(6)7/h12-14,18H,8-9,11H2,1-7H3,(H,19,21)
InChIKeyXJQFVZMRAMGFBI-UHFFFAOYSA-N
XLogP1.83
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.46
LogP ≤ 51.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[3-cyano-3-(ethylamino)-2-methylpropyl]carbamate
CID 130604565
tert-butyl N-[(2S)-2-fluoro-3-methylbutyl]carbamate
CID 144625472
tert-butyl N-[2-[[1-(dimethylamino)propan-2-ylamino]methyl]-3-methylbutyl]carbamate
CID 107442613
tert-butyl N-[4-amino-3-(ethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
CID 107443031
(2R)-3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 51777226
tert-butyl N-[2-[2-(dimethylamino)propylamino]propyl]carbamate
CID 103389411
tert-butyl N-(2-amino-3-methylbutyl)carbamate
CID 71437538
tert-butyl N-[4-amino-3-(2-methoxyethylamino)-4-oxo-2-propan-2-ylbutyl]carbamate
CID 107443050
tert-butyl N-[(2R)-2-aminopropyl]carbamate
CID 45072491
ethyl 2-[[3-methyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butyl]amino]propanoate
CID 107442062
tert-butyl N-[(2S)-1-amino-1-oxopropan-2-yl]carbamate;N,N',N'-trimethylethane-1,2-diamine
CID 21308808
tert-butyl N-[(2S)-2-(ethylamino)propyl]carbamate
CID 59438683

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate (CID 107443028) is tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate is CC(C)C(CNC(=O)OC(C)(C)C)C(C#N)NCCN(C)C.
What is the InChIKey of tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate?
The InChIKey is XJQFVZMRAMGFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H32N4O2/c1-12(2)13(11-19-15(21)22-16(3,4)5)14(10-17)18-8-9-20(6)7/h12-14,18H,8-9,11H2,1-7H3,(H,19,21).
What are the key properties of tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate?
tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate has a molecular weight of 312.46 g/mol, XLogP of 1.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[cyano-[2-(dimethylamino)ethylamino]methyl]-3-methylbutyl]carbamate is sourced from PubChem (CID 107443028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).