[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate

C13H20N2O2 — CID 67217930

IUPAC[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(N)cc1)OC(N)=O
InChIInChI=1S/C13H20N2O2/c1-13(2,3)11(17-12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8,14H2,1-3H3,(H2,15,16)
InChIKeyMPVDMZFTDRLDQR-UHFFFAOYSA-N
MW236.31 g/mol
LogP2.32
Rot. Bonds3

About [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate

[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate (PubChem CID 67217930) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate.

Molecular Properties

Compound Name[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
PubChem CID67217930
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate
SMILESCC(C)(C)C(Cc1ccc(N)cc1)OC(N)=O
InChIInChI=1S/C13H20N2O2/c1-13(2,3)11(17-12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8,14H2,1-3H3,(H2,15,16)
InChIKeyMPVDMZFTDRLDQR-UHFFFAOYSA-N
XLogP2.32
TPSA78.34 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

[1-(4-aminophenoxy)-4,4-dimethylpentan-3-yl] carbamate
CID 129110948
[3,3-dimethyl-1-(2-oxo-1,3-dihydrobenzimidazol-5-yl)butan-2-yl] carbamate
CID 175154839
[(2R)-1-(4-cyanophenyl)-3-hydroxy-3-methylbutan-2-yl] carbamate
CID 139301195
methyl (2R)-3-(4-aminophenyl)-2-methylpropanoate
CID 97184757
(E)-4-(3,3-dimethyl-1-phenylbutan-2-yl)oxy-4-oxobut-2-enoic acid
CID 67914393
tert-butyl (E,4S)-5-(4-aminophenyl)-2,4-dimethylpent-2-enoate
CID 160941149
(1-amino-4,4-dimethylpentan-3-yl) carbamate;hydrochloride
CID 140664667
tert-butyl carbamate;4-propylaniline
CID 174513475
methyl 3-(4-aminophenyl)-2-propan-2-yloxypropanoate
CID 141068756
2-[[2-(4-aminophenyl)acetyl]amino]-3,3-dimethylbutanamide
CID 119778141
(2S)-3-(4-aminophenyl)-2-methoxypropanoic acid
CID 67008033
propan-2-yl N-[1-(4-aminophenyl)propan-2-yl]carbamate
CID 20667102

Frequently Asked Questions

What is the IUPAC name of [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate?
The IUPAC name of [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate (CID 67217930) is [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate.
What is the SMILES notation for [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate?
The canonical SMILES for [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate is CC(C)(C)C(Cc1ccc(N)cc1)OC(N)=O.
What is the InChIKey of [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate?
The InChIKey is MPVDMZFTDRLDQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-13(2,3)11(17-12(15)16)8-9-4-6-10(14)7-5-9/h4-7,11H,8,14H2,1-3H3,(H2,15,16).
What are the key properties of [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate?
[1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate has a molecular weight of 236.31 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-aminophenyl)-3,3-dimethylbutan-2-yl] carbamate is sourced from PubChem (CID 67217930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).