(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C18H21N — CID 59649507

IUPAC(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C18H21N/c1-14-13-19-10-9-17-8-7-16(12-18(14)17)11-15-5-3-2-4-6-15/h2-8,12,14,19H,9-11,13H2,1H3/t14-/m0/s1
InChIKeyOKGSYVHCSHUIEK-AWEZNQCLSA-N
MW251.37 g/mol
LogP3.53
Rot. Bonds2

About (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine

(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 59649507) has the molecular formula C18H21N and a molecular weight of 251.37 g/mol. Its IUPAC name is (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID59649507
Molecular FormulaC18H21N
Molecular Weight251.37 g/mol
Exact Mass251.17
IUPAC Name(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESC[C@H]1CNCCc2ccc(Cc3ccccc3)cc21
InChIInChI=1S/C18H21N/c1-14-13-19-10-9-17-8-7-16(12-18(14)17)11-15-5-3-2-4-6-15/h2-8,12,14,19H,9-11,13H2,1H3/t14-/m0/s1
InChIKeyOKGSYVHCSHUIEK-AWEZNQCLSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.37
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 59649507) is (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is C[C@H]1CNCCc2ccc(Cc3ccccc3)cc21.
What is the InChIKey of (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is OKGSYVHCSHUIEK-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21N/c1-14-13-19-10-9-17-8-7-16(12-18(14)17)11-15-5-3-2-4-6-15/h2-8,12,14,19H,9-11,13H2,1H3/t14-/m0/s1.
What are the key properties of (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
(5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 251.37 g/mol, XLogP of 3.53, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-7-benzyl-5-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 59649507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).