5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine

C12H17N — CID 66614248

IUPAC5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2ccccc21
InChIInChI=1S/C12H17N/c1-2-10-9-13-8-7-11-5-3-4-6-12(10)11/h3-6,10,13H,2,7-9H2,1H3
InChIKeyXJBPYFQKCQLCOD-UHFFFAOYSA-N
MW175.28 g/mol
LogP2.33
Rot. Bonds1

About 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine

5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 66614248) has the molecular formula C12H17N and a molecular weight of 175.28 g/mol. Its IUPAC name is 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID66614248
Molecular FormulaC12H17N
Molecular Weight175.28 g/mol
Exact Mass175.14
IUPAC Name5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESCCC1CNCCc2ccccc21
InChIInChI=1S/C12H17N/c1-2-10-9-13-8-7-11-5-3-4-6-12(10)11/h3-6,10,13H,2,7-9H2,1H3
InChIKeyXJBPYFQKCQLCOD-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.28
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-ethyl-2,3-dihydro-1H-indene
CID 20971
5-ethyl-8-methoxy-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 154454244
(1S)-1-ethyl-1,2,3,4-tetrahydroisoquinoline
CID 40527795
5-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 84717049
4-(methylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104290
7-bromo-5-ethyl-8-methyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 23395440
(3R)-3-ethyl-2,3-dihydro-1H-indole
CID 92797412
9-ethyl-1,5,6,7,8,9-hexahydropyrido[2,3-d]azepin-2-one;dihydrobromide
CID 68876103
4-(propan-2-ylsulfonylmethyl)-1,2,3,4-tetrahydroisoquinoline
CID 115104292
4-[(4-ethylphenyl)methyl]-1,2,3,4-tetrahydroisoquinoline
CID 104505031
4-ethyl-8-methyl-1,2,3,4-tetrahydroisoquinoline
CID 115063778
N,N-dimethyl-1-(1,2,3,4-tetrahydroisoquinolin-4-yl)methanamine
CID 64989430

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 66614248) is 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine is CCC1CNCCc2ccccc21.
What is the InChIKey of 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is XJBPYFQKCQLCOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N/c1-2-10-9-13-8-7-11-5-3-4-6-12(10)11/h3-6,10,13H,2,7-9H2,1H3.
What are the key properties of 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine?
5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 175.28 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 66614248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).