3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine

C13H18BrNO — CID 82249651

IUPAC3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine
SMILESNCCCc1cc(Br)c2c(c1)CCCCO2
InChIInChI=1S/C13H18BrNO/c14-12-9-10(4-3-6-15)8-11-5-1-2-7-16-13(11)12/h8-9H,1-7,15H2
InChIKeyRCBNYZCNSCXJSI-UHFFFAOYSA-N
MW284.20 g/mol
LogP3.06
Rot. Bonds3

About 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine

3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine (PubChem CID 82249651) has the molecular formula C13H18BrNO and a molecular weight of 284.20 g/mol. Its IUPAC name is 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine.

Molecular Properties

Compound Name3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine
PubChem CID82249651
Molecular FormulaC13H18BrNO
Molecular Weight284.20 g/mol
Exact Mass283.06
IUPAC Name3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine
SMILESNCCCc1cc(Br)c2c(c1)CCCCO2
InChIInChI=1S/C13H18BrNO/c14-12-9-10(4-3-6-15)8-11-5-1-2-7-16-13(11)12/h8-9H,1-7,15H2
InChIKeyRCBNYZCNSCXJSI-UHFFFAOYSA-N
XLogP3.06
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.20
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(6-bromo-9-methyl-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)propan-1-amine
CID 117483700
(7-bromo-2,3-dihydro-1-benzofuran-5-yl)methanol
CID 66545161
3-(4-chloro-5,6,7,8-tetrahydronaphthalen-2-yl)propan-1-amine
CID 117321154
(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methanamine
CID 43143968
2-(7-chloro-2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 83880247
1-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)-2-methylpropan-1-one
CID 82251830
2-(2,3,4,5-tetrahydro-1-benzoxepin-9-yl)ethanamine
CID 83829835
3-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)propan-1-one
CID 84808835
3-(3-bromo-4-methylphenyl)propan-1-amine
CID 82054491
2-amino-1-(7-bromo-2,3-dihydro-1-benzofuran-5-yl)ethanol
CID 83901568
3-(3-bromo-5-methoxy-4-methylphenyl)propan-1-amine
CID 117398523
(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methanamine
CID 43143868

Frequently Asked Questions

What is the IUPAC name of 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine?
The IUPAC name of 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine (CID 82249651) is 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine.
What is the SMILES notation for 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine?
The canonical SMILES for 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine is NCCCc1cc(Br)c2c(c1)CCCCO2.
What is the InChIKey of 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine?
The InChIKey is RCBNYZCNSCXJSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrNO/c14-12-9-10(4-3-6-15)8-11-5-1-2-7-16-13(11)12/h8-9H,1-7,15H2.
What are the key properties of 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine?
3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine has a molecular weight of 284.20 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(9-bromo-2,3,4,5-tetrahydro-1-benzoxepin-7-yl)propan-1-amine is sourced from PubChem (CID 82249651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).