1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol

C16H25NO2 — CID 103024198

IUPAC1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCOC(C)(C)CCN1CCCC(O)c2ccccc21
InChIInChI=1S/C16H25NO2/c1-16(2,19-3)10-12-17-11-6-9-15(18)13-7-4-5-8-14(13)17/h4-5,7-8,15,18H,6,9-12H2,1-3H3
InChIKeyCTNAOUBJNHAFDW-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.14
Rot. Bonds4

About 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol

1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol (PubChem CID 103024198) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol.

Molecular Properties

Compound Name1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
PubChem CID103024198
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol
SMILESCOC(C)(C)CCN1CCCC(O)c2ccccc21
InChIInChI=1S/C16H25NO2/c1-16(2,19-3)10-12-17-11-6-9-15(18)13-7-4-5-8-14(13)17/h4-5,7-8,15,18H,6,9-12H2,1-3H3
InChIKeyCTNAOUBJNHAFDW-UHFFFAOYSA-N
XLogP3.14
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The IUPAC name of 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol (CID 103024198) is 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol.
What is the SMILES notation for 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The canonical SMILES for 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol is COC(C)(C)CCN1CCCC(O)c2ccccc21.
What is the InChIKey of 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
The InChIKey is CTNAOUBJNHAFDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-16(2,19-3)10-12-17-11-6-9-15(18)13-7-4-5-8-14(13)17/h4-5,7-8,15,18H,6,9-12H2,1-3H3.
What are the key properties of 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol?
1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol has a molecular weight of 263.38 g/mol, XLogP of 3.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-3-methylbutyl)-2,3,4,5-tetrahydro-1-benzazepin-5-ol is sourced from PubChem (CID 103024198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).