tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate

C15H22N2O3 — CID 83671430

IUPACtert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c1ccc(O)c2CN
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-12-6-4-9-10(12)5-7-13(18)11(9)8-16/h5,7,12,18H,4,6,8,16H2,1-3H3,(H,17,19)
InChIKeyFXYQJZCILVHZHY-UHFFFAOYSA-N
MW278.35 g/mol
LogP2.36
Rot. Bonds2

About tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate

tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (PubChem CID 83671430) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
PubChem CID83671430
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Nametert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCc2c1ccc(O)c2CN
InChIInChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-12-6-4-9-10(12)5-7-13(18)11(9)8-16/h5,7,12,18H,4,6,8,16H2,1-3H3,(H,17,19)
InChIKeyFXYQJZCILVHZHY-UHFFFAOYSA-N
XLogP2.36
TPSA84.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[(1R)-4-cyano-2,3-dihydro-1H-inden-1-yl]carbamate
CID 52938554
1-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 19433660
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1H-indene-5-carboxylic acid
CID 129379453
tert-butyl N-[4-[5-(3-cyano-4-hydroxyphenyl)thiophen-2-yl]-2,3-dihydro-1H-inden-1-yl]carbamate
CID 123472859
tert-butyl N-[(1R)-5-[(Z)-N'-hydroxycarbamimidoyl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 140565327
tert-butyl N-[(1R)-5-(N'-hydroxycarbamimidoyl)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 123394794
tert-butyl N-[(1R)-6-bromo-2,3-dihydro-1H-inden-1-yl]carbamate
CID 59505686
tert-butyl (1S)-4-methyl-1-(methylamino)-2,3-dihydro-1H-indene-5-carboxylate
CID 70321289
5-bromo-2,3-dihydro-1H-inden-1-amine;tert-butyl N-(5-bromo-2,3-dihydro-1H-inden-1-yl)carbamate
CID 164982080
tert-butyl N-[(1R)-5-[5-[(5R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-5,6,7,8-tetrahydronaphthalen-1-yl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]-1,2,3,4-tetrahydronaphthalen-1-yl]carbamate
CID 164817450
tert-butyl N-(5-benzyl-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132740
tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132756

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate (CID 83671430) is tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is CC(C)(C)OC(=O)NC1CCc2c1ccc(O)c2CN.
What is the InChIKey of tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
The InChIKey is FXYQJZCILVHZHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)20-14(19)17-12-6-4-9-10(12)5-7-13(18)11(9)8-16/h5,7,12,18H,4,6,8,16H2,1-3H3,(H,17,19).
What are the key properties of tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate?
tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate has a molecular weight of 278.35 g/mol, XLogP of 2.36, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(aminomethyl)-5-hydroxy-2,3-dihydro-1H-inden-1-yl]carbamate is sourced from PubChem (CID 83671430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).