5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine

C15H21NO — CID 146304906

IUPAC5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESc1ccc2c(c1)CCNCC2C1CCOCC1
InChIInChI=1S/C15H21NO/c1-2-4-14-12(3-1)5-8-16-11-15(14)13-6-9-17-10-7-13/h1-4,13,15-16H,5-11H2
InChIKeyOPLKTDYLOQIZSQ-UHFFFAOYSA-N
MW231.34 g/mol
LogP2.34
Rot. Bonds1

About 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine

5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine (PubChem CID 146304906) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine.

Molecular Properties

Compound Name5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
PubChem CID146304906
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine
SMILESc1ccc2c(c1)CCNCC2C1CCOCC1
InChIInChI=1S/C15H21NO/c1-2-4-14-12(3-1)5-8-16-11-15(14)13-6-9-17-10-7-13/h1-4,13,15-16H,5-11H2
InChIKeyOPLKTDYLOQIZSQ-UHFFFAOYSA-N
XLogP2.34
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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4-[(1S)-2,3-dihydro-1H-inden-1-yl]piperidine
CID 92981221
5-fluoro-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 84717049
1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalene
CID 156649341
3-[(1S)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456651
3-[(1R)-3,4-dihydro-1H-isochromen-1-yl]azetidine
CID 122456658
1,2,3,3a,4,5,6,10b-octahydropyrrolo[3,4-d][2]benzazepine
CID 66819083
(1S)-1-cyclopentyl-2,3-dihydro-1H-indene
CID 134946753
2-(1,2,3,4-tetrahydronaphthalen-1-yl)-1,4-diazepane
CID 67829794
5-ethyl-2,3,4,5-tetrahydro-1H-3-benzazepine
CID 66614248
(4aR,11bS)-1,2,3,4,4a,5,6,11b-octahydro-[1]benzoxepino[4,5-c]pyridine
CID 165145899
2-(3,4-dihydro-1H-isochromen-1-yl)azetidine;sulfane
CID 145138544

Frequently Asked Questions

What is the IUPAC name of 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The IUPAC name of 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine (CID 146304906) is 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine.
What is the SMILES notation for 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The canonical SMILES for 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine is c1ccc2c(c1)CCNCC2C1CCOCC1.
What is the InChIKey of 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
The InChIKey is OPLKTDYLOQIZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-4-14-12(3-1)5-8-16-11-15(14)13-6-9-17-10-7-13/h1-4,13,15-16H,5-11H2.
What are the key properties of 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine?
5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine has a molecular weight of 231.34 g/mol, XLogP of 2.34, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(oxan-4-yl)-2,3,4,5-tetrahydro-1H-3-benzazepine is sourced from PubChem (CID 146304906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).