3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol

C17H26BrNO2 — CID 106348992

IUPAC3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)16(8-9-20)19-14-5-4-10-21-15-11-12(18)6-7-13(14)15/h6-7,11,14,16,19-20H,4-5,8-10H2,1-3H3
InChIKeyNHOMUUZDTPXVSA-UHFFFAOYSA-N
MW356.30 g/mol
LogP4.05
Rot. Bonds4

About 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol

3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol (PubChem CID 106348992) has the molecular formula C17H26BrNO2 and a molecular weight of 356.30 g/mol. Its IUPAC name is 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol.

Molecular Properties

Compound Name3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
PubChem CID106348992
Molecular FormulaC17H26BrNO2
Molecular Weight356.30 g/mol
Exact Mass355.11
IUPAC Name3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
SMILESCC(C)(C)C(CCO)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C17H26BrNO2/c1-17(2,3)16(8-9-20)19-14-5-4-10-21-15-11-12(18)6-7-13(14)15/h6-7,11,14,16,19-20H,4-5,8-10H2,1-3H3
InChIKeyNHOMUUZDTPXVSA-UHFFFAOYSA-N
XLogP4.05
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.30
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol?
The IUPAC name of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol (CID 106348992) is 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol.
What is the SMILES notation for 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol?
The canonical SMILES for 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol is CC(C)(C)C(CCO)NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol?
The InChIKey is NHOMUUZDTPXVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26BrNO2/c1-17(2,3)16(8-9-20)19-14-5-4-10-21-15-11-12(18)6-7-13(14)15/h6-7,11,14,16,19-20H,4-5,8-10H2,1-3H3.
What are the key properties of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol?
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol has a molecular weight of 356.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol is sourced from PubChem (CID 106348992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).