ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

C15H23NO2 — CID 91090693

IUPACethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C13H17NO2.C2H6/c1-14-7-5-10-3-4-12(13(15)16-2)9-11(10)6-8-14;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3
InChIKeyRHUKBKXSBNEOPV-UHFFFAOYSA-N
MW249.35 g/mol
LogP2.53
Rot. Bonds1

About ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate

ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (PubChem CID 91090693) has the molecular formula C15H23NO2 and a molecular weight of 249.35 g/mol. Its IUPAC name is ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.

Molecular Properties

Compound Nameethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
PubChem CID91090693
Molecular FormulaC15H23NO2
Molecular Weight249.35 g/mol
Exact Mass249.17
IUPAC Nameethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate
SMILESCC.COC(=O)c1ccc2c(c1)CCN(C)CC2
InChIInChI=1S/C13H17NO2.C2H6/c1-14-7-5-10-3-4-12(13(15)16-2)9-11(10)6-8-14;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3
InChIKeyRHUKBKXSBNEOPV-UHFFFAOYSA-N
XLogP2.53
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.35
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-(2-hydroxyethyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 82582407
(7-methoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl)-methylborinic acid
CID 156679995
methyl 2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58959738
methyl 2-cyclopentyl-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582498
methyl 2-(2-chloroacetyl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 58147386
methyl 1,2,3,4-tetrahydroisoquinoline-7-carboxylate
CID 10656920
methyl 2-[4-(dipropylamino)butyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 67164447
methyl 2-(1-amino-1-oxopropan-2-yl)-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582500
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-3,4-dihydro-1H-isoquinoline-6-carboxylate
CID 82582515
methyl 2-(2-chlorobenzoyl)-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 68508040
benzyl 2-methyl-3,4-dihydro-1H-isoquinoline-7-carboxylate
CID 170318468
methyl 1-pyrimidin-5-yl-2,3-dihydroindole-6-carboxylate
CID 165142456

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The IUPAC name of ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate (CID 91090693) is ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate.
What is the SMILES notation for ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The canonical SMILES for ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is CC.COC(=O)c1ccc2c(c1)CCN(C)CC2.
What is the InChIKey of ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
The InChIKey is RHUKBKXSBNEOPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2.C2H6/c1-14-7-5-10-3-4-12(13(15)16-2)9-11(10)6-8-14;1-2/h3-4,9H,5-8H2,1-2H3;1-2H3.
What are the key properties of ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate?
ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate has a molecular weight of 249.35 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 3-methyl-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylate is sourced from PubChem (CID 91090693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).