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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]carbamate
CID 103818452
2-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]-N-ethylacetamide
CID 115743112
N-[4-[(4-cyano-2,2-dimethylbutyl)amino]phenyl]methanesulfonamide
CID 115743549
methyl 3-[(4-cyano-2,2-dimethylbutyl)amino]benzoate
CID 115884782
4,4-dimethyl-5-[4-(trifluoromethyl)anilino]pentanenitrile
CID 115749443
3-[(4-cyano-2,2-dimethylbutyl)amino]-N,N-dimethylbenzamide
CID 115743562
5-(2,4-dimethoxyanilino)-4,4-dimethylpentanenitrile
CID 115884039
5-[4-(difluoromethoxy)-3-fluoroanilino]-4,4-dimethylpentanenitrile
CID 115743231
methyl N-[4-[(2-methylpropan-2-yl)oxy]phenyl]carbamate
CID 67274992
methyl 6-cyano-4,4-dimethylhexanoate
CID 134916424
methyl N-[4-[[2-[(2-methylpropan-2-yl)oxy]acetyl]amino]phenyl]carbamate
CID 115949974
methyl N-[4-[(3-amino-2,2-dimethylpropanoyl)amino]phenyl]carbamate
CID 81490095

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).