(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine

C13H17N — CID 118586766

IUPAC(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine
SMILESC/C1=C(\C)c2ccccc2CCCN1
InChIInChI=1S/C13H17N/c1-10-11(2)14-9-5-7-12-6-3-4-8-13(10)12/h3-4,6,8,14H,5,7,9H2,1-2H3/b11-10-
InChIKeyDSOFJLSXJZCNLW-KHPPLWFESA-N
MW187.29 g/mol
LogP2.97
Rot. Bonds

About (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine

(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine (PubChem CID 118586766) has the molecular formula C13H17N and a molecular weight of 187.29 g/mol. Its IUPAC name is (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine.

Molecular Properties

Compound Name(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine
PubChem CID118586766
Molecular FormulaC13H17N
Molecular Weight187.29 g/mol
Exact Mass187.14
IUPAC Name(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine
SMILESC/C1=C(\C)c2ccccc2CCCN1
InChIInChI=1S/C13H17N/c1-10-11(2)14-9-5-7-12-6-3-4-8-13(10)12/h3-4,6,8,14H,5,7,9H2,1-2H3/b11-10-
InChIKeyDSOFJLSXJZCNLW-KHPPLWFESA-N
XLogP2.97
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.29
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine?
The IUPAC name of (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine (CID 118586766) is (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine.
What is the SMILES notation for (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine?
The canonical SMILES for (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine is C/C1=C(\C)c2ccccc2CCCN1.
What is the InChIKey of (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine?
The InChIKey is DSOFJLSXJZCNLW-KHPPLWFESA-N. The full InChI is InChI=1S/C13H17N/c1-10-11(2)14-9-5-7-12-6-3-4-8-13(10)12/h3-4,6,8,14H,5,7,9H2,1-2H3/b11-10-.
What are the key properties of (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine?
(1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine has a molecular weight of 187.29 g/mol, XLogP of 2.97, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1,2-dimethyl-3,4,5,6-tetrahydro-3-benzazocine is sourced from PubChem (CID 118586766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).