1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene

C13H17ClO — CID 101110349

IUPAC1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
SMILESCOc1ccc(CC[C@]2(C)C[C@@H]2Cl)cc1
InChIInChI=1S/C13H17ClO/c1-13(9-12(13)14)8-7-10-3-5-11(15-2)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRHMQUOJDSPJIOQ-QWHCGFSZSA-N
MW224.73 g/mol
LogP3.65
Rot. Bonds4

About 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene

1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene (PubChem CID 101110349) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene.

Molecular Properties

Compound Name1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
PubChem CID101110349
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
SMILESCOc1ccc(CC[C@]2(C)C[C@@H]2Cl)cc1
InChIInChI=1S/C13H17ClO/c1-13(9-12(13)14)8-7-10-3-5-11(15-2)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-,13+/m0/s1
InChIKeyRHMQUOJDSPJIOQ-QWHCGFSZSA-N
XLogP3.65
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.65
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-[(1R,2R)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene
CID 101110346
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclobutan-1-ol
CID 103564336
1-methoxy-4-[2-(1,3,6,6-tetramethylcyclohex-3-en-1-yl)ethyl]benzene
CID 132606019
2-[(4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine;hydrochloride
CID 71756717
1-[2-(4-methoxyphenyl)ethyl]-3,3-dimethylcyclopentan-1-ol
CID 80698548
1-[2-(4-methoxyphenyl)ethyl]-3-azabicyclo[3.1.1]heptane-2,4-dione
CID 167652584
1-[2-(4-methoxyphenyl)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 79428861
1-[2-(4-methoxyphenyl)ethyl]-2,4-dimethylcyclohexan-1-ol
CID 65444720
1-[2-(4-methoxyphenyl)ethyl]-2-methylcyclohexan-1-amine
CID 65444722
ethane;1-methoxy-4-propylbenzene
CID 142085762
2-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxylic acid
CID 63271050
[(1S,4R)-4-[2-(4-methoxyphenyl)ethyl]-2,2-dimethylcyclopentyl]methanol
CID 11161337

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The IUPAC name of 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene (CID 101110349) is 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene.
What is the SMILES notation for 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The canonical SMILES for 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene is COc1ccc(CC[C@]2(C)C[C@@H]2Cl)cc1.
What is the InChIKey of 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
The InChIKey is RHMQUOJDSPJIOQ-QWHCGFSZSA-N. The full InChI is InChI=1S/C13H17ClO/c1-13(9-12(13)14)8-7-10-3-5-11(15-2)6-4-10/h3-6,12H,7-9H2,1-2H3/t12-,13+/m0/s1.
What are the key properties of 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene?
1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(1R,2S)-2-chloro-1-methylcyclopropyl]ethyl]-4-methoxybenzene is sourced from PubChem (CID 101110349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).