tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate

C17H22N2O2 — CID 174422621

IUPACtert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)19-17(18)11-9-14(10-12-17)13-7-5-4-6-8-13/h4-11H,12,18H2,1-3H3,(H,19,20)
InChIKeyCUSRIMUFKFOQIM-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.21
Rot. Bonds2

About tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate

tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate (PubChem CID 174422621) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
PubChem CID174422621
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nametert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate
SMILESCC(C)(C)OC(=O)NC1(N)C=CC(c2ccccc2)=CC1
InChIInChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)19-17(18)11-9-14(10-12-17)13-7-5-4-6-8-13/h4-11H,12,18H2,1-3H3,(H,19,20)
InChIKeyCUSRIMUFKFOQIM-UHFFFAOYSA-N
XLogP3.21
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-(1,3-diaminocyclohexa-2,4-dien-1-yl)carbamate
CID 141375794
tert-butyl N-[[(1E,5E,7Z)-6-phenylcycloocta-1,5,7-trien-1-yl]methyl]carbamate
CID 176958232
5-tert-butyl-5-chloro-2-phenylcyclohexa-1,3-diene
CID 175021722
tert-butyl N-[(1S,6S)-6-amino-6-methyl-4-phenylcyclohex-3-en-1-yl]carbamate
CID 175072356
palladium;4-phenylcyclohexa-2,4-diene-1,1-dicarboxylic acid
CID 174927454
tert-butyl 2-(4,4-diaminocyclohexa-1,5-dien-1-yl)benzoate;methane
CID 174406182
tert-butyl N-[1-(5-phenyl-2-pyridinyl)cyclopropyl]carbamate
CID 141105169
5-bromo-5-tert-butyl-2-phenylcyclohexa-1,3-diene
CID 170991905
tert-butyl N-(1-formyl-5-phenylcyclohexa-2,4-dien-1-yl)carbamate
CID 175485910
ethyl 1-acetyl-4-phenylcyclohexa-2,4-diene-1-carboxylate
CID 154480579
methyl 2-amino-3-[4-phenyl-1-(trifluoromethyl)cyclohexa-2,4-dien-1-yl]propanoate;hydrochloride
CID 174654867
tert-butyl N-(1-aminocyclohexyl)carbamate;(2R)-2-hydroxy-2-phenylacetic acid
CID 154810075

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The IUPAC name of tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate (CID 174422621) is tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate.
What is the SMILES notation for tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The canonical SMILES for tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate is CC(C)(C)OC(=O)NC1(N)C=CC(c2ccccc2)=CC1.
What is the InChIKey of tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate?
The InChIKey is CUSRIMUFKFOQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-16(2,3)21-15(20)19-17(18)11-9-14(10-12-17)13-7-5-4-6-8-13/h4-11H,12,18H2,1-3H3,(H,19,20).
What are the key properties of tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate?
tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate has a molecular weight of 286.38 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(1-amino-4-phenylcyclohexa-2,4-dien-1-yl)carbamate is sourced from PubChem (CID 174422621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).