9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane

C19H29BO2 — CID 14172418

IUPAC9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
SMILESCOc1ccc(CCCB2C3CCCC2CCC3)cc1OC
InChIInChI=1S/C19H29BO2/c1-21-18-12-11-15(14-19(18)22-2)6-5-13-20-16-7-3-8-17(20)10-4-9-16/h11-12,14,16-17H,3-10,13H2,1-2H3
InChIKeyHWVCVOVENFQVOY-UHFFFAOYSA-N
MW300.25 g/mol
LogP5.24
Rot. Bonds6

About 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane

9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane (PubChem CID 14172418) has the molecular formula C19H29BO2 and a molecular weight of 300.25 g/mol. Its IUPAC name is 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane.

Molecular Properties

Compound Name9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
PubChem CID14172418
Molecular FormulaC19H29BO2
Molecular Weight300.25 g/mol
Exact Mass300.23
IUPAC Name9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane
SMILESCOc1ccc(CCCB2C3CCCC2CCC3)cc1OC
InChIInChI=1S/C19H29BO2/c1-21-18-12-11-15(14-19(18)22-2)6-5-13-20-16-7-3-8-17(20)10-4-9-16/h11-12,14,16-17H,3-10,13H2,1-2H3
InChIKeyHWVCVOVENFQVOY-UHFFFAOYSA-N
XLogP5.24
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.25
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,2-dimethoxy-4-[4-(4-methylcyclohexyl)butyl]benzene
CID 59545688
3-(3,4-dimethoxyphenyl)propan-1-amine
CID 2281053
3-(3-cyclopentyloxy-4-methoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170865862
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylcyclopentan-1-amine
CID 65046529
4-(4-iodobutyl)-1,2-dimethoxybenzene
CID 86035361
1,2-dimethoxy-4-(4-methoxybutyl)benzene
CID 70361362
1,2-dimethoxy-4-[3-(3-methylphenyl)propyl]benzene
CID 90949774
2-(3-cyclobutyloxy-4-methoxyphenyl)ethanol
CID 117318425
4-[2-bromo-2-(2-methylcyclopentyl)ethyl]-1,2-dimethoxybenzene
CID 107183641
4-(3-hydroperoxypropyl)-1,2-dimethoxybenzene
CID 166514951
N-cyclopentyl-4-(3,4-dimethoxyphenyl)butanamide
CID 110407029
5-(3,4-dimethoxyphenyl)-N,N-bis[5-(3,4-dimethoxyphenyl)pentyl]pentan-1-amine
CID 57389908

Frequently Asked Questions

What is the IUPAC name of 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The IUPAC name of 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane (CID 14172418) is 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane.
What is the SMILES notation for 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The canonical SMILES for 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane is COc1ccc(CCCB2C3CCCC2CCC3)cc1OC.
What is the InChIKey of 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane?
The InChIKey is HWVCVOVENFQVOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29BO2/c1-21-18-12-11-15(14-19(18)22-2)6-5-13-20-16-7-3-8-17(20)10-4-9-16/h11-12,14,16-17H,3-10,13H2,1-2H3.
What are the key properties of 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane?
9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane has a molecular weight of 300.25 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-(3,4-dimethoxyphenyl)propyl]-9-borabicyclo[3.3.1]nonane is sourced from PubChem (CID 14172418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).