1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene

C14H17BrO — CID 132508101

IUPAC1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene
SMILESCCCC[C@H](OC)c1ccccc1C#CBr
InChIInChI=1S/C14H17BrO/c1-3-4-9-14(16-2)13-8-6-5-7-12(13)10-11-15/h5-8,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyXQTDNTHCLBUJBE-AWEZNQCLSA-N
MW281.19 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene

1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene (PubChem CID 132508101) has the molecular formula C14H17BrO and a molecular weight of 281.19 g/mol. Its IUPAC name is 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene.

Molecular Properties

Compound Name1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene
PubChem CID132508101
Molecular FormulaC14H17BrO
Molecular Weight281.19 g/mol
Exact Mass280.05
IUPAC Name1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene
SMILESCCCC[C@H](OC)c1ccccc1C#CBr
InChIInChI=1S/C14H17BrO/c1-3-4-9-14(16-2)13-8-6-5-7-12(13)10-11-15/h5-8,14H,3-4,9H2,1-2H3/t14-/m0/s1
InChIKeyXQTDNTHCLBUJBE-AWEZNQCLSA-N
XLogP4.27
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.19
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(1-methoxypentyl)phenyl]boronic acid
CID 175171768
1-(1-ethoxypentyl)-2-methoxybenzene
CID 141341766
1-(1-hydroperoxyundecyl)-2-methylbenzene
CID 87550617
1-(2-methoxyethoxy)pentylbenzene
CID 10977044
4-[2-methoxy-3-(1-methoxyhexyl)phenyl]-1,3-thiazole
CID 141341770
diethyl 2-(2-hept-1-ynylphenyl)propanedioate
CID 11566127
1-[2-(trifluoromethoxy)phenyl]hept-1-yn-3-ol
CID 146003850
1-(2-methylphenyl)hept-1-yn-3-ol
CID 146003646
2-(2-methoxyphenyl)hexan-1-amine
CID 84753039
N-[4-[2-methoxy-3-(1-methoxyheptyl)phenyl]-1,3-thiazol-2-yl]benzamide
CID 141341768
N-(2-methoxy-2-phenylethyl)-N-propylpropan-1-amine
CID 3057528
(1R)-1-(2-bromophenyl)pentan-1-amine
CID 171198050

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene?
The IUPAC name of 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene (CID 132508101) is 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene.
What is the SMILES notation for 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene?
The canonical SMILES for 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene is CCCC[C@H](OC)c1ccccc1C#CBr.
What is the InChIKey of 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene?
The InChIKey is XQTDNTHCLBUJBE-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H17BrO/c1-3-4-9-14(16-2)13-8-6-5-7-12(13)10-11-15/h5-8,14H,3-4,9H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene?
1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene has a molecular weight of 281.19 g/mol, XLogP of 4.27, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromoethynyl)-2-[(1S)-1-methoxypentyl]benzene is sourced from PubChem (CID 132508101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).