methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate

C15H21N3O2 — CID 115743193

IUPACmethyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCC(C)(C)CCC#N)cc1
InChIInChI=1S/C15H21N3O2/c1-15(2,9-4-10-16)11-17-12-5-7-13(8-6-12)18-14(19)20-3/h5-8,17H,4,9,11H2,1-3H3,(H,18,19)
InChIKeyBOIWTBAOYDHXMI-UHFFFAOYSA-N
MW275.35 g/mol
LogP3.61
Rot. Bonds6

About methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate

methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate (PubChem CID 115743193) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
PubChem CID115743193
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Namemethyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(NCC(C)(C)CCC#N)cc1
InChIInChI=1S/C15H21N3O2/c1-15(2,9-4-10-16)11-17-12-5-7-13(8-6-12)18-14(19)20-3/h5-8,17H,4,9,11H2,1-3H3,(H,18,19)
InChIKeyBOIWTBAOYDHXMI-UHFFFAOYSA-N
XLogP3.61
TPSA74.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The IUPAC name of methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate (CID 115743193) is methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate is COC(=O)Nc1ccc(NCC(C)(C)CCC#N)cc1.
What is the InChIKey of methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
The InChIKey is BOIWTBAOYDHXMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c1-15(2,9-4-10-16)11-17-12-5-7-13(8-6-12)18-14(19)20-3/h5-8,17H,4,9,11H2,1-3H3,(H,18,19).
What are the key properties of methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate?
methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate has a molecular weight of 275.35 g/mol, XLogP of 3.61, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate is sourced from PubChem (CID 115743193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).