ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate

C18H27NO2 — CID 61002653

IUPACethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCCCc2ccccc21
InChIInChI=1S/C18H27NO2/c1-4-21-17(20)18(19-13-14(2)3)12-8-7-10-15-9-5-6-11-16(15)18/h5-6,9,11,14,19H,4,7-8,10,12-13H2,1-3H3
InChIKeyDCTKBVITYBMQPW-UHFFFAOYSA-N
MW289.42 g/mol
LogP3.42
Rot. Bonds5

About ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate

ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate (PubChem CID 61002653) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate.

Molecular Properties

Compound Nameethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
PubChem CID61002653
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC Nameethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
SMILESCCOC(=O)C1(NCC(C)C)CCCCc2ccccc21
InChIInChI=1S/C18H27NO2/c1-4-21-17(20)18(19-13-14(2)3)12-8-7-10-15-9-5-6-11-16(15)18/h5-6,9,11,14,19H,4,7-8,10,12-13H2,1-3H3
InChIKeyDCTKBVITYBMQPW-UHFFFAOYSA-N
XLogP3.42
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 1-(2-methylpropylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 54895148
ethyl 1-(2,2,2-trifluoroethylamino)-2,3-dihydroindene-1-carboxylate
CID 60997641
ethyl (1S)-1-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylamino]-2,3-dihydroindene-1-carboxylate
CID 95352366
ethyl (1S)-1-[[2-[[(2R)-2-methylbutanoyl]amino]acetyl]amino]-2,3-dihydroindene-1-carboxylate
CID 95768836
ethyl (1S)-1-(hydroxymethyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 155818705
ethyl (1S)-1-[2-(1,2,4-triazol-1-yl)ethylamino]-2,3-dihydroindene-1-carboxylate
CID 97216775
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
ethyl 1-(trifluoromethylsulfonylcarbamoyl)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 10595868
ethyl 2-[1-(ethylamino)-3,4-dihydro-2H-naphthalen-1-yl]acetate
CID 65234108
methyl 1-(2-azidoethylamino)-3,4-dihydro-2H-naphthalene-1-carboxylate
CID 66191017
ethyl 6-bromo-2-(2-methylpropylamino)-3,4-dihydro-1H-naphthalene-2-carboxylate
CID 63630637
5-(prop-2-enoxycarbonylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 167731828

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate?
The IUPAC name of ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate (CID 61002653) is ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate.
What is the SMILES notation for ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate?
The canonical SMILES for ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate is CCOC(=O)C1(NCC(C)C)CCCCc2ccccc21.
What is the InChIKey of ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate?
The InChIKey is DCTKBVITYBMQPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-4-21-17(20)18(19-13-14(2)3)12-8-7-10-15-9-5-6-11-16(15)18/h5-6,9,11,14,19H,4,7-8,10,12-13H2,1-3H3.
What are the key properties of ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate?
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate has a molecular weight of 289.42 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate is sourced from PubChem (CID 61002653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).