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

C15H22BrNO3 — CID 103785521

IUPAC3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H22BrNO3/c1-19-10-12(6-7-18)17-14-3-2-8-20-15-9-11(16)4-5-13(14)15/h4-5,9,12,14,17-18H,2-3,6-8,10H2,1H3
InChIKeyDCZWPBIMLNDGMD-UHFFFAOYSA-N
MW344.25 g/mol
LogP2.65
Rot. Bonds6

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

3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol (PubChem CID 103785521) has the molecular formula C15H22BrNO3 and a molecular weight of 344.25 g/mol. Its IUPAC name is 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol.

Molecular Properties

Compound Name3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
PubChem CID103785521
Molecular FormulaC15H22BrNO3
Molecular Weight344.25 g/mol
Exact Mass343.08
IUPAC Name3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
SMILESCOCC(CCO)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C15H22BrNO3/c1-19-10-12(6-7-18)17-14-3-2-8-20-15-9-11(16)4-5-13(14)15/h4-5,9,12,14,17-18H,2-3,6-8,10H2,1H3
InChIKeyDCZWPBIMLNDGMD-UHFFFAOYSA-N
XLogP2.65
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.25
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol with MolForge

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Launch Full Analysis

Related Compounds

3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4,4-dimethylpentan-1-ol
CID 106348992
8-bromo-N-(2-methylpropoxy)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 82711404
3-[(2-bromo-4,5,6,7-tetrahydro-1-benzothiophen-4-yl)amino]-4-methoxybutan-1-ol
CID 114151388
4-methoxy-3-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)butan-1-ol
CID 103785520
methyl 2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]acetate
CID 43756909
8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106226306
8-bromo-N-[3-(2-methoxyethoxy)propyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43770928
4-methoxy-3-[(7-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)amino]butan-1-ol
CID 103785509
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
3-[(8-fluoro-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 110013521
2-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)oxy]ethanol
CID 131472643

Frequently Asked Questions

What is the IUPAC name of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol?
The IUPAC name of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol (CID 103785521) is 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol.
What is the SMILES notation for 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol?
The canonical SMILES for 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol is COCC(CCO)NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol?
The InChIKey is DCZWPBIMLNDGMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrNO3/c1-19-10-12(6-7-18)17-14-3-2-8-20-15-9-11(16)4-5-13(14)15/h4-5,9,12,14,17-18H,2-3,6-8,10H2,1H3.
What are the key properties of 3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol?
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol has a molecular weight of 344.25 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 4 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-methoxybutan-1-ol is sourced from PubChem (CID 103785521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).