methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate

C16H23NO2 — CID 54895148

IUPACmethyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCCc2ccccc21
InChIInChI=1S/C16H23NO2/c1-12(2)11-17-16(15(18)19-3)10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12,17H,6,8,10-11H2,1-3H3
InChIKeyCLBQZKKDGMWSME-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.64
Rot. Bonds4

About methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate

methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate (PubChem CID 54895148) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
PubChem CID54895148
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Namemethyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
SMILESCOC(=O)C1(NCC(C)C)CCCc2ccccc21
InChIInChI=1S/C16H23NO2/c1-12(2)11-17-16(15(18)19-3)10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12,17H,6,8,10-11H2,1-3H3
InChIKeyCLBQZKKDGMWSME-UHFFFAOYSA-N
XLogP2.64
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 66191017
methyl 1-(cyclopropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 60797313
methyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 54892661
methyl 2'-propan-2-ylspiro[2,3-dihydro-1H-naphthalene-4,3'-oxirane]-2'-carboxylate
CID 79298955
N-[[1-(methoxymethyl)-3,4-dihydro-2H-naphthalen-1-yl]methyl]-2-methylpropan-1-amine
CID 103984620
methyl 1-(3-azidopropylamino)-2,3-dihydroindene-1-carboxylate
CID 66189713
methyl 1-(cyclohexylamino)-2,3-dihydroindene-1-carboxylate
CID 60998070
methyl 1'-methylspiro[2,3-dihydro-1H-naphthalene-4,2'-cyclopropane]-1'-carboxylate
CID 122463415
methyl 1-hydroxy-2,3-dihydroindene-1-carboxylate
CID 62213056
methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
CID 79298542
1-[2-(diethylamino)ethylamino]-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 60993938

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The IUPAC name of methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate (CID 54895148) is methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate.
What is the SMILES notation for methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The canonical SMILES for methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate is COC(=O)C1(NCC(C)C)CCCc2ccccc21.
What is the InChIKey of methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
The InChIKey is CLBQZKKDGMWSME-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-12(2)11-17-16(15(18)19-3)10-6-8-13-7-4-5-9-14(13)16/h4-5,7,9,12,17H,6,8,10-11H2,1-3H3.
What are the key properties of methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate?
methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate is sourced from PubChem (CID 54895148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).