2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane

C17H23ClO — CID 114246950

IUPAC2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane
SMILESCOc1cccc(CC(CCl)C2CC3CCC2C3)c1
InChIInChI=1S/C17H23ClO/c1-19-16-4-2-3-12(9-16)8-15(11-18)17-10-13-5-6-14(17)7-13/h2-4,9,13-15,17H,5-8,10-11H2,1H3
InChIKeyRTQNIEKVVGHSHD-UHFFFAOYSA-N
MW278.82 g/mol
LogP4.53
Rot. Bonds5

About 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane

2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane (PubChem CID 114246950) has the molecular formula C17H23ClO and a molecular weight of 278.82 g/mol. Its IUPAC name is 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane
PubChem CID114246950
Molecular FormulaC17H23ClO
Molecular Weight278.82 g/mol
Exact Mass278.14
IUPAC Name2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane
SMILESCOc1cccc(CC(CCl)C2CC3CCC2C3)c1
InChIInChI=1S/C17H23ClO/c1-19-16-4-2-3-12(9-16)8-15(11-18)17-10-13-5-6-14(17)7-13/h2-4,9,13-15,17H,5-8,10-11H2,1H3
InChIKeyRTQNIEKVVGHSHD-UHFFFAOYSA-N
XLogP4.53
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 54.53
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

1-(2-bicyclo[2.2.1]heptanyl)-N-ethyl-2-(3-methoxyphenyl)ethanamine
CID 61365344
3-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]thiolane 1,1-dioxide
CID 66033971
2-[1-bromo-3-(3-fluorophenyl)propan-2-yl]bicyclo[2.2.1]heptane
CID 114246964
1-[2-(chloromethyl)-4-methoxybutyl]-3-methoxybenzene
CID 66050110
1-[2-chloro-2-(2-methylcyclopropyl)ethyl]-3-methoxybenzene
CID 63017777
1-[2-(chloromethyl)-3-methoxypropyl]-3-methoxybenzene
CID 103985127
1-chloro-2-(3-methoxyphenyl)ethanamine
CID 67681258
2-[chloro-(2,5-dimethoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 63429581
4-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]oxane
CID 66048148
[2-(3-methoxyphenyl)-1-phosphonoethyl]phosphonic acid
CID 167673236
1-[2-(chloromethyl)-3-(3-methoxyphenyl)propyl]-4-methylbenzene
CID 66033705
1-cyclobutyl-2-(3-methoxyphenyl)ethanol
CID 63017891

Frequently Asked Questions

What is the IUPAC name of 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The IUPAC name of 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane (CID 114246950) is 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The canonical SMILES for 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane is COc1cccc(CC(CCl)C2CC3CCC2C3)c1.
What is the InChIKey of 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane?
The InChIKey is RTQNIEKVVGHSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClO/c1-19-16-4-2-3-12(9-16)8-15(11-18)17-10-13-5-6-14(17)7-13/h2-4,9,13-15,17H,5-8,10-11H2,1H3.
What are the key properties of 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane?
2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane has a molecular weight of 278.82 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-chloro-3-(3-methoxyphenyl)propan-2-yl]bicyclo[2.2.1]heptane is sourced from PubChem (CID 114246950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).