1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene

C13H17ClO — CID 81358665

IUPAC1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene
SMILESCCCOc1cccc(C2CC2CCl)c1
InChIInChI=1S/C13H17ClO/c1-2-6-15-12-5-3-4-10(7-12)13-8-11(13)9-14/h3-5,7,11,13H,2,6,8-9H2,1H3
InChIKeyJTQPESLMTWGMEY-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.82
Rot. Bonds5

About 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene

1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene (PubChem CID 81358665) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene.

Molecular Properties

Compound Name1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene
PubChem CID81358665
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene
SMILESCCCOc1cccc(C2CC2CCl)c1
InChIInChI=1S/C13H17ClO/c1-2-6-15-12-5-3-4-10(7-12)13-8-11(13)9-14/h3-5,7,11,13H,2,6,8-9H2,1H3
InChIKeyJTQPESLMTWGMEY-UHFFFAOYSA-N
XLogP3.82
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.82
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

N-methyl-1-[2-(3-propoxyphenyl)cyclopropyl]methanamine
CID 62704932
2-(3-ethoxyphenyl)cyclopropan-1-amine;hydrochloride
CID 71758190
(3R)-1,3-dimethyl-4-(3-propoxyphenyl)piperidine
CID 143447260
trans-(1S,2R)-2-(3-butoxyphenyl)cyclohexan-1-ol
CID 57202652
3-(3-ethoxyphenyl)-2-methylcyclobutan-1-amine
CID 81415517
(2S)-2-(3-butoxyphenyl)aziridine
CID 55262562
N-(3-phenylcyclobutyl)-3-propoxyaniline
CID 43693771
2-[(1S,2R)-2-(3-methoxyphenyl)cyclopropyl]ethanamine
CID 139707086
1-[2-(3-methoxyphenyl)cyclopropyl]-N-methylmethanamine
CID 53275643
3-(3-butoxyphenyl)azetidine
CID 174622804
1-cyclopropyl-3-(propoxymethoxy)benzene
CID 70085306
(4S)-2-(3-propoxyphenyl)-3,4-dihydro-2H-chromen-4-ol
CID 104949995

Frequently Asked Questions

What is the IUPAC name of 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene?
The IUPAC name of 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene (CID 81358665) is 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene.
What is the SMILES notation for 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene?
The canonical SMILES for 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene is CCCOc1cccc(C2CC2CCl)c1.
What is the InChIKey of 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene?
The InChIKey is JTQPESLMTWGMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-2-6-15-12-5-3-4-10(7-12)13-8-11(13)9-14/h3-5,7,11,13H,2,6,8-9H2,1H3.
What are the key properties of 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene?
1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene has a molecular weight of 224.73 g/mol, XLogP of 3.82, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(chloromethyl)cyclopropyl]-3-propoxybenzene is sourced from PubChem (CID 81358665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).