ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate

C17H24BrNO2 — CID 63630637

IUPACethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(19-11-12(2)3)8-7-13-9-15(18)6-5-14(13)10-17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3
InChIKeyWWOXFCQXXMXSGW-UHFFFAOYSA-N
MW354.29 g/mol
LogP3.49
Rot. Bonds5

About ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate

ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate (PubChem CID 63630637) has the molecular formula C17H24BrNO2 and a molecular weight of 354.29 g/mol. Its IUPAC name is ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
PubChem CID63630637
Molecular FormulaC17H24BrNO2
Molecular Weight354.29 g/mol
Exact Mass353.10
IUPAC Nameethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCc2cc(Br)ccc2C1
InChIInChI=1S/C17H24BrNO2/c1-4-21-16(20)17(19-11-12(2)3)8-7-13-9-15(18)6-5-14(13)10-17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3
InChIKeyWWOXFCQXXMXSGW-UHFFFAOYSA-N
XLogP3.49
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.29
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 6-bromo-2-(methylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63632055
methyl 6-bromo-2-(cyclopropylmethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630814
methyl 6-bromo-2-(2,2,2-trifluoroethylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63631176
methyl 6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63633254
ethyl 5-bromo-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-dihydroindene-2-carboxylate
CID 68667339
6-bromo-2-(propan-2-ylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 63630625
6-bromo-2-(2-methoxyethylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 55249627
ethyl 2-(2-amino-6-bromo-3,4-dihydro-1H-naphthalen-2-yl)acetate
CID 79849161
6-bromo-2-[2-(dimethylamino)ethylamino]-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 63630990
7-methoxy-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxamide
CID 115510759
7-methoxy-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115510793
6-bromo-2-ethoxy-3,4-dihydro-1H-naphthalene-2-carboxylic acid
CID 115616483

Frequently Asked Questions

What is the IUPAC name of ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The IUPAC name of ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate (CID 63630637) is ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate.
What is the SMILES notation for ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The canonical SMILES for ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate is CCOC(=O)C1(NCC(C)C)CCc2cc(Br)ccc2C1.
What is the InChIKey of ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
The InChIKey is WWOXFCQXXMXSGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24BrNO2/c1-4-21-16(20)17(19-11-12(2)3)8-7-13-9-15(18)6-5-14(13)10-17/h5-6,9,12,19H,4,7-8,10-11H2,1-3H3.
What are the key properties of ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate?
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate has a molecular weight of 354.29 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate is sourced from PubChem (CID 63630637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).