(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine

C14H21NO2 — CID 97007339

IUPAC(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1cc2c(cc1OC)[C@H](C)NC[C@@H](C)C2
InChIInChI=1S/C14H21NO2/c1-9-5-11-6-13(16-3)14(17-4)7-12(11)10(2)15-8-9/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJJNWWBVSBLQJNC-UWVGGRQHSA-N
MW235.33 g/mol
LogP2.55
Rot. Bonds2

About (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine

(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine (PubChem CID 97007339) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine.

Molecular Properties

Compound Name(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
PubChem CID97007339
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Name(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine
SMILESCOc1cc2c(cc1OC)[C@H](C)NC[C@@H](C)C2
InChIInChI=1S/C14H21NO2/c1-9-5-11-6-13(16-3)14(17-4)7-12(11)10(2)15-8-9/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1
InChIKeyJJNWWBVSBLQJNC-UWVGGRQHSA-N
XLogP2.55
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The IUPAC name of (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine (CID 97007339) is (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine.
What is the SMILES notation for (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The canonical SMILES for (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine is COc1cc2c(cc1OC)[C@H](C)NC[C@@H](C)C2.
What is the InChIKey of (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
The InChIKey is JJNWWBVSBLQJNC-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H21NO2/c1-9-5-11-6-13(16-3)14(17-4)7-12(11)10(2)15-8-9/h6-7,9-10,15H,5,8H2,1-4H3/t9-,10-/m0/s1.
What are the key properties of (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine?
(1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine has a molecular weight of 235.33 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-7,8-dimethoxy-1,4-dimethyl-2,3,4,5-tetrahydro-1H-2-benzazepine is sourced from PubChem (CID 97007339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).