(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

C14H21NO — CID 79014230

IUPAC(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCOc1ccc(C)c2c1CCCC[C@@H]2N
InChIInChI=1S/C14H21NO/c1-3-16-13-9-8-10(2)14-11(13)6-4-5-7-12(14)15/h8-9,12H,3-7,15H2,1-2H3/t12-/m0/s1
InChIKeyQTTYUVMPEUZXRO-LBPRGKRZSA-N
MW219.33 g/mol
LogP3.12
Rot. Bonds2

About (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine

(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (PubChem CID 79014230) has the molecular formula C14H21NO and a molecular weight of 219.33 g/mol. Its IUPAC name is (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.

Molecular Properties

Compound Name(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
PubChem CID79014230
Molecular FormulaC14H21NO
Molecular Weight219.33 g/mol
Exact Mass219.16
IUPAC Name(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
SMILESCCOc1ccc(C)c2c1CCCC[C@@H]2N
InChIInChI=1S/C14H21NO/c1-3-16-13-9-8-10(2)14-11(13)6-4-5-7-12(14)15/h8-9,12H,3-7,15H2,1-2H3/t12-/m0/s1
InChIKeyQTTYUVMPEUZXRO-LBPRGKRZSA-N
XLogP3.12
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.33
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The IUPAC name of (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine (CID 79014230) is (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine.
What is the SMILES notation for (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The canonical SMILES for (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is CCOc1ccc(C)c2c1CCCC[C@@H]2N.
What is the InChIKey of (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
The InChIKey is QTTYUVMPEUZXRO-LBPRGKRZSA-N. The full InChI is InChI=1S/C14H21NO/c1-3-16-13-9-8-10(2)14-11(13)6-4-5-7-12(14)15/h8-9,12H,3-7,15H2,1-2H3/t12-/m0/s1.
What are the key properties of (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine?
(5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine has a molecular weight of 219.33 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-1-ethoxy-4-methyl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine is sourced from PubChem (CID 79014230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).