2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid

C15H21NO2 — CID 66096864

IUPAC2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(16)15(10-14(17)18)9-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8,11H,4-5,7,9-10,16H2,1H3,(H,17,18)
InChIKeyCJACQEJNJFYWEX-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.47
Rot. Bonds3

About 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid

2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid (PubChem CID 66096864) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid.

Molecular Properties

Compound Name2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid
PubChem CID66096864
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid
SMILESCC(N)C1(CC(=O)O)CCCCc2ccccc21
InChIInChI=1S/C15H21NO2/c1-11(16)15(10-14(17)18)9-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8,11H,4-5,7,9-10,16H2,1H3,(H,17,18)
InChIKeyCJACQEJNJFYWEX-UHFFFAOYSA-N
XLogP2.47
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-(1-amino-3,4-dihydro-2H-naphthalen-1-yl)acetic acid
CID 64663881
(1-propan-2-yl-2,3-dihydroinden-1-yl)methanol
CID 146230442
(5-amino-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl)methanol
CID 61055624
5-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylic acid
CID 115590590
1-(2-hydroxypropyl)-3,4-dihydro-2H-naphthalene-1-carboxylic acid
CID 79425052
5-(1-aminobutan-2-yl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 79128863
2-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-2-hydroxyacetaldehyde
CID 79125434
methyl 2'-propan-2-ylspiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,3'-oxirane]-2'-carboxylate
CID 79298542
5-methyl-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 15751789
ethyl 5-(2-methylpropylamino)-6,7,8,9-tetrahydrobenzo[7]annulene-5-carboxylate
CID 61002653
1-[1-(aminomethyl)-3,4-dihydro-2H-naphthalen-1-yl]-3-methoxy-2-methylpropan-1-ol
CID 116503441
5-(2-methylbutyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-ol
CID 65147296

Frequently Asked Questions

What is the IUPAC name of 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid?
The IUPAC name of 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid (CID 66096864) is 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid.
What is the SMILES notation for 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid?
The canonical SMILES for 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid is CC(N)C1(CC(=O)O)CCCCc2ccccc21.
What is the InChIKey of 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid?
The InChIKey is CJACQEJNJFYWEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11(16)15(10-14(17)18)9-5-4-7-12-6-2-3-8-13(12)15/h2-3,6,8,11H,4-5,7,9-10,16H2,1H3,(H,17,18).
What are the key properties of 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid?
2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid has a molecular weight of 247.34 g/mol, XLogP of 2.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(1-aminoethyl)-6,7,8,9-tetrahydrobenzo[7]annulen-5-yl]acetic acid is sourced from PubChem (CID 66096864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).