2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane

C17H21ClO — CID 59686907

IUPAC2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane
SMILESClCOC12CC3CC(CC1C3)C2Cc1ccccc1
InChIInChI=1S/C17H21ClO/c18-11-19-17-10-13-6-14(9-15(17)7-13)16(17)8-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2
InChIKeyPKEBNRDVQSCMBD-UHFFFAOYSA-N
MW276.81 g/mol
LogP4.25
Rot. Bonds4

About 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane

2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane (PubChem CID 59686907) has the molecular formula C17H21ClO and a molecular weight of 276.81 g/mol. Its IUPAC name is 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane.

Molecular Properties

Compound Name2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane
PubChem CID59686907
Molecular FormulaC17H21ClO
Molecular Weight276.81 g/mol
Exact Mass276.13
IUPAC Name2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane
SMILESClCOC12CC3CC(CC1C3)C2Cc1ccccc1
InChIInChI=1S/C17H21ClO/c18-11-19-17-10-13-6-14(9-15(17)7-13)16(17)8-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2
InChIKeyPKEBNRDVQSCMBD-UHFFFAOYSA-N
XLogP4.25
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.81
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-3-methoxytricyclo[3.3.1.03,7]nonane
CID 71123872
(1S,2R,3S,5S,7S)-2-benzyl-5-chloroadamantan-1-ol
CID 175917829
1-benzyl-2-methoxyadamantane
CID 133064939
1-(6-benzyl-3-tricyclo[3.3.1.03,7]nonanyl)ethanone
CID 59686926
chloromethylbenzene;ruthenium
CID 161305198
(1S,4S)-2,5-dibenzylbicyclo[2.2.1]heptane
CID 101446934
chloromethylbenzene;1,2-dichloroethane
CID 160867492
(2-benzyl-2-bicyclo[2.2.1]heptanyl)-(2-chloroethyl)azanium chloride
CID 110174061
4-[(2-oxo-2-phenylmethoxyethyl)amino]adamantane-1-carboxylic acid
CID 68512829
6-benzylspiro[3.3]heptan-2-amine
CID 164574209
N-benzyl-2,2-dimethyladamantan-1-amine
CID 71452180
1-[(Z)-4-phenylbut-1-enoxy]adamantane
CID 134879400

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane?
The IUPAC name of 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane (CID 59686907) is 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane.
What is the SMILES notation for 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane?
The canonical SMILES for 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane is ClCOC12CC3CC(CC1C3)C2Cc1ccccc1.
What is the InChIKey of 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane?
The InChIKey is PKEBNRDVQSCMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClO/c18-11-19-17-10-13-6-14(9-15(17)7-13)16(17)8-12-4-2-1-3-5-12/h1-5,13-16H,6-11H2.
What are the key properties of 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane?
2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane has a molecular weight of 276.81 g/mol, XLogP of 4.25, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-(chloromethoxy)tricyclo[3.3.1.03,7]nonane is sourced from PubChem (CID 59686907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).