(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine

C12H17N — CID 177452177

IUPAC(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine
SMILESCN1CCC/C=C2/C=CC=CC2C1
InChIInChI=1S/C12H17N/c1-13-9-5-4-7-11-6-2-3-8-12(11)10-13/h2-3,6-8,12H,4-5,9-10H2,1H3/b11-7-
InChIKeyDQFMDNAWMHYJBP-XFFZJAGNSA-N
MW175.28 g/mol
LogP2.38
Rot. Bonds

About (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine

(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine (PubChem CID 177452177) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine.

Molecular Properties

Compound Name(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine
PubChem CID177452177
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine
SMILESCN1CCC/C=C2/C=CC=CC2C1
InChIInChI=1S/C12H17N/c1-13-9-5-4-7-11-6-2-3-8-12(11)10-13/h2-3,6-8,12H,4-5,9-10H2,1H3/b11-7-
InChIKeyDQFMDNAWMHYJBP-XFFZJAGNSA-N
XLogP2.38
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine?
The IUPAC name of (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine (CID 177452177) is (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine.
What is the SMILES notation for (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine?
The canonical SMILES for (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine is CN1CCC/C=C2/C=CC=CC2C1.
What is the InChIKey of (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine?
The InChIKey is DQFMDNAWMHYJBP-XFFZJAGNSA-N. The full InChI is InChI=1S/C12H17N/c1-13-9-5-4-7-11-6-2-3-8-12(11)10-13/h2-3,6-8,12H,4-5,9-10H2,1H3/b11-7-.
What are the key properties of (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine?
(6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine has a molecular weight of 175.28 g/mol, XLogP of 2.38, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-2-methyl-3,4,5,10a-tetrahydro-1H-2-benzazocine is sourced from PubChem (CID 177452177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).