tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate

C21H26N2O2 — CID 59663104

IUPACtert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23(14-15-8-10-18(22)11-9-15)19-12-16-6-4-5-7-17(16)13-19/h4-11,19H,12-14,22H2,1-3H3
InChIKeyDQNVSNCVMUCVSN-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.17
Rot. Bonds3

About tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate

tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate (PubChem CID 59663104) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate.

Molecular Properties

Compound Nametert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
PubChem CID59663104
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Nametert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
SMILESCC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1Cc2ccccc2C1
InChIInChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23(14-15-8-10-18(22)11-9-15)19-12-16-6-4-5-7-17(16)13-19/h4-11,19H,12-14,22H2,1-3H3
InChIKeyDQNVSNCVMUCVSN-UHFFFAOYSA-N
XLogP4.17
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
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

tert-butyl N-[(4-aminophenyl)methyl]-N-cyclohexylcarbamate
CID 23506980
tert-butyl N-[(4-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 175016181
tert-butyl N-(2,3-dihydro-1H-inden-2-yl)-N-[[4-[3-(1H-imidazol-5-yl)phenyl]phenyl]methyl]carbamate
CID 58276503
tert-butyl N-benzyl-N-(3-ethylcyclobutyl)carbamate
CID 163452966
methyl 4-[[cyclopropyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 126676707
tert-butyl N-[(3-aminophenyl)methyl]-N-piperidin-4-ylcarbamate
CID 69427895
tert-butyl N-[(4-aminophenyl)methyl]-N-propan-2-ylcarbamate
CID 23506958
2-methylbutan-2-yl N-[[4-(3,4-diamino-2,6-difluorophenoxy)phenyl]methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate
CID 143445625
tert-butyl N-benzyl-N-piperidin-3-ylcarbamate
CID 54456558
tert-butyl N-[[3-amino-5-(methoxymethyl)phenyl]methyl]-N-cyclopropylcarbamate
CID 69079007
tert-butyl N-[(4-amino-2-chlorophenyl)methyl]-N-cyclopropylcarbamate
CID 69079767
(2R,4S)-4-[benzyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-2-methylpyrrolidine-1-carboxylic acid
CID 57173006

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?
The IUPAC name of tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate (CID 59663104) is tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate.
What is the SMILES notation for tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?
The canonical SMILES for tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate is CC(C)(C)OC(=O)N(Cc1ccc(N)cc1)C1Cc2ccccc2C1.
What is the InChIKey of tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?
The InChIKey is DQNVSNCVMUCVSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-21(2,3)25-20(24)23(14-15-8-10-18(22)11-9-15)19-12-16-6-4-5-7-17(16)13-19/h4-11,19H,12-14,22H2,1-3H3.
What are the key properties of tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate?
tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate has a molecular weight of 338.45 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(4-aminophenyl)methyl]-N-(2,3-dihydro-1H-inden-2-yl)carbamate is sourced from PubChem (CID 59663104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).