2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate

C29H40Br2N2O4 — CID 159010200

IUPAC2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCO)CCc2c(Br)cccc2C1.NC1(CCO)CCc2c(Br)cccc2C1
InChIInChI=1S/C17H24BrNO3.C12H16BrNO/c1-16(2,3)22-15(21)19-17(9-10-20)8-7-13-12(11-17)5-4-6-14(13)18;13-11-3-1-2-9-8-12(14,6-7-15)5-4-10(9)11/h4-6,20H,7-11H2,1-3H3,(H,19,21);1-3,15H,4-8,14H2
InChIKeyJSJTUQHAHPJQHC-UHFFFAOYSA-N
MW640.46 g/mol
LogP5.60
Rot. Bonds5

About 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate

2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate (PubChem CID 159010200) has the molecular formula C29H40Br2N2O4 and a molecular weight of 640.46 g/mol. Its IUPAC name is 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate.

Molecular Properties

Compound Name2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
PubChem CID159010200
Molecular FormulaC29H40Br2N2O4
Molecular Weight640.46 g/mol
Exact Mass638.14
IUPAC Name2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate
SMILESCC(C)(C)OC(=O)NC1(CCO)CCc2c(Br)cccc2C1.NC1(CCO)CCc2c(Br)cccc2C1
InChIInChI=1S/C17H24BrNO3.C12H16BrNO/c1-16(2,3)22-15(21)19-17(9-10-20)8-7-13-12(11-17)5-4-6-14(13)18;13-11-3-1-2-9-8-12(14,6-7-15)5-4-10(9)11/h4-6,20H,7-11H2,1-3H3,(H,19,21);1-3,15H,4-8,14H2
InChIKeyJSJTUQHAHPJQHC-UHFFFAOYSA-N
XLogP5.60
TPSA104.81 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.46
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-(2,8-diethyl-3,4-dihydro-1H-naphthalen-2-yl)carbamate
CID 91156765
tert-butyl N-[(2S)-4-bromo-2-(1-hydroxyethyl)-1,3-dihydroinden-2-yl]carbamate
CID 58467242
N-[5-bromo-2-(hydroxymethyl)-3,4-dihydro-1H-naphthalen-2-yl]formamide
CID 58467128
dimethyl 7,15-bis[(2-methylpropan-2-yl)oxycarbonylamino]tetracyclo[7.7.2.05,17.013,18]octadeca-1(17),2,4,9,11,13(18)-hexaene-7,15-dicarboxylate
CID 100949582
tert-butyl N-[(1S)-1-(3,3-dimethylpentyl)-3-oxocyclopentyl]carbamate
CID 130272438
(2-amino-8-bromo-3,4-dihydro-1H-naphthalen-2-yl)methanol
CID 58466832
chloromethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 165438952
tert-butyl N-(1-bromo-6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-7-yl)carbamate
CID 67132756
tert-butyl N-[1-[(3-bromophenyl)sulfonylmethyl]cyclopropyl]carbamate
CID 164606961
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
tert-butyl N-[1-[[(2-bromobenzoyl)amino]methyl]cycloheptyl]carbamate
CID 31862544
CID 159551493
CID 159551493

Frequently Asked Questions

What is the IUPAC name of 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate?
The IUPAC name of 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate (CID 159010200) is 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate.
What is the SMILES notation for 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate?
The canonical SMILES for 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate is CC(C)(C)OC(=O)NC1(CCO)CCc2c(Br)cccc2C1.NC1(CCO)CCc2c(Br)cccc2C1.
What is the InChIKey of 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate?
The InChIKey is JSJTUQHAHPJQHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO3.C12H16BrNO/c1-16(2,3)22-15(21)19-17(9-10-20)8-7-13-12(11-17)5-4-6-14(13)18;13-11-3-1-2-9-8-12(14,6-7-15)5-4-10(9)11/h4-6,20H,7-11H2,1-3H3,(H,19,21);1-3,15H,4-8,14H2.
What are the key properties of 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate?
2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate has a molecular weight of 640.46 g/mol, XLogP of 5.60, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-amino-5-bromo-3,4-dihydro-1H-naphthalen-2-yl)ethanol;tert-butyl N-[5-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-naphthalen-2-yl]carbamate is sourced from PubChem (CID 159010200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).