8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H20BrNO — CID 106226306

IUPAC8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#CC(CCC)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H20BrNO/c1-3-6-13(4-2)18-15-7-5-10-19-16-11-12(17)8-9-14(15)16/h2,8-9,11,13,15,18H,3,5-7,10H2,1H3
InChIKeyBXKSFXWVLIPWFC-UHFFFAOYSA-N
MW322.25 g/mol
LogP4.05
Rot. Bonds4

About 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 106226306) has the molecular formula C16H20BrNO and a molecular weight of 322.25 g/mol. Its IUPAC name is 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID106226306
Molecular FormulaC16H20BrNO
Molecular Weight322.25 g/mol
Exact Mass321.07
IUPAC Name8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#CC(CCC)NC1CCCOc2cc(Br)ccc21
InChIInChI=1S/C16H20BrNO/c1-3-6-13(4-2)18-15-7-5-10-19-16-11-12(17)8-9-14(15)16/h2,8-9,11,13,15,18H,3,5-7,10H2,1H3
InChIKeyBXKSFXWVLIPWFC-UHFFFAOYSA-N
XLogP4.05
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.25
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine 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
8-bromo-N-(1-thiophen-2-ylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43783092
3-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]-4-methoxybutan-1-ol
CID 103785521
N-hex-1-yn-3-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 106226695
8-bromo-N-[(1R)-1-thiophen-2-ylethyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81398268
8-bromo-N-(2,2-diethoxyethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79537976
9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106224692
5-[(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 107270452
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-N'-ethyl-N'-methylethane-1,2-diamine
CID 62635733
N-(8-bromo-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)-2,5-dimethylpyrrol-1-amine
CID 79090136
8-bromo-N-(3-methylbut-2-enyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 106180258

Frequently Asked Questions

What is the IUPAC name of 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 106226306) is 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is C#CC(CCC)NC1CCCOc2cc(Br)ccc21.
What is the InChIKey of 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is BXKSFXWVLIPWFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrNO/c1-3-6-13(4-2)18-15-7-5-10-19-16-11-12(17)8-9-14(15)16/h2,8-9,11,13,15,18H,3,5-7,10H2,1H3.
What are the key properties of 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 322.25 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-N-hex-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 106226306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).