tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate

C15H29N3O2 — CID 103698954

IUPACtert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCNCC(C)(C)CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)18(6)11-10-17-12-15(4,5)8-7-9-16/h17H,7-8,10-12H2,1-6H3
InChIKeyMETICJHVTWLBMS-UHFFFAOYSA-N
MW283.42 g/mol
LogP2.77
Rot. Bonds7

About tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate

tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate (PubChem CID 103698954) has the molecular formula C15H29N3O2 and a molecular weight of 283.42 g/mol. Its IUPAC name is tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
PubChem CID103698954
Molecular FormulaC15H29N3O2
Molecular Weight283.42 g/mol
Exact Mass283.23
IUPAC Nametert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate
SMILESCN(CCNCC(C)(C)CCC#N)C(=O)OC(C)(C)C
InChIInChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)18(6)11-10-17-12-15(4,5)8-7-9-16/h17H,7-8,10-12H2,1-6H3
InChIKeyMETICJHVTWLBMS-UHFFFAOYSA-N
XLogP2.77
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.42
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-[(4-cyano-2,2-dimethylbutyl)amino]-2-methylpropyl]-N-methylcarbamate
CID 103699403
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylpropanamide
CID 115653050
tert-butyl N-methyl-N-[2-(propylamino)ethyl]carbamate
CID 89066320
5-[2-[ethyl(propyl)amino]ethylamino]-4,4-dimethylpentanenitrile
CID 113247973
tert-butyl N-[2-(cyclobutylmethylamino)ethyl]-N-methylcarbamate
CID 107245079
tert-butyl N-methyl-N-[2-(piperidin-4-ylmethylamino)ethyl]carbamate
CID 107245065
tert-butyl N-tert-butyl-N-[2-[(5-hydroxy-2,2-dimethylpentyl)amino]ethyl]carbamate
CID 106144008
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]ethyl]-N-methylcarbamate
CID 172868636
5-[[3-(dimethylamino)-2,2-dimethylpropyl]amino]-4,4-dimethylpentanenitrile
CID 115651171
tert-butyl 5-cyano-3,3-dimethylpentanoate
CID 174438691
5-(2-ethylsulfonylethylamino)-4,4-dimethylpentanenitrile
CID 115653244
5-(cyclopropylmethylamino)-4,4-dimethylpentanenitrile
CID 115652002

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate?
The IUPAC name of tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate (CID 103698954) is tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate.
What is the SMILES notation for tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate?
The canonical SMILES for tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate is CN(CCNCC(C)(C)CCC#N)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate?
The InChIKey is METICJHVTWLBMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O2/c1-14(2,3)20-13(19)18(6)11-10-17-12-15(4,5)8-7-9-16/h17H,7-8,10-12H2,1-6H3.
What are the key properties of tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate?
tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate has a molecular weight of 283.42 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(4-cyano-2,2-dimethylbutyl)amino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 103698954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).