1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene

C13H17ClO — CID 61084514

IUPAC1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(C(Cl)C2CC2)cc1
InChIInChI=1S/C13H17ClO/c1-15-9-8-10-2-4-11(5-3-10)13(14)12-6-7-12/h2-5,12-13H,6-9H2,1H3
InChIKeyDPOBHNXNHTYQQY-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.57
Rot. Bonds5

About 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene

1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene (PubChem CID 61084514) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene
PubChem CID61084514
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(C(Cl)C2CC2)cc1
InChIInChI=1S/C13H17ClO/c1-15-9-8-10-2-4-11(5-3-10)13(14)12-6-7-12/h2-5,12-13H,6-9H2,1H3
InChIKeyDPOBHNXNHTYQQY-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
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-cyclopropyl-1-[4-(2-methoxyethyl)phenyl]-N-methylmethanamine
CID 43482389
N-[cyclopropyl-[4-(2-methoxyethyl)phenyl]methyl]ethanamine
CID 43489767
cyclobutyl-[4-(2-methoxyethyl)phenyl]methanamine
CID 43198323
1-[chloro(cyclohexyl)methyl]-4-propylbenzene
CID 63432346
cyclooctyl-[4-(2-methoxyethyl)phenyl]methanamine
CID 65018593
1-[chloro(cyclopropyl)methyl]-4-methoxybenzene
CID 61081177
1-(1-chloro-3,3,3-trifluoropropyl)-4-(2-methoxyethyl)benzene
CID 55134945
1-(1-chloro-2-phenylethyl)-4-(2-methoxyethyl)benzene
CID 61085744
N-[cyclopentyl-[4-(2-methoxyethyl)phenyl]methyl]propan-1-amine
CID 43495393
(4-chlorophenyl)-[4-(2-methoxyethyl)phenyl]methanol
CID 55133393
1-[chloro-[4-(2-methoxyethyl)phenyl]methyl]-3,5-difluorobenzene
CID 61085120
(1,1-dioxothiolan-3-yl)-[4-(2-methoxyethyl)phenyl]methanamine
CID 64906183

Frequently Asked Questions

What is the IUPAC name of 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene?
The IUPAC name of 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene (CID 61084514) is 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene?
The canonical SMILES for 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene is COCCc1ccc(C(Cl)C2CC2)cc1.
What is the InChIKey of 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene?
The InChIKey is DPOBHNXNHTYQQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClO/c1-15-9-8-10-2-4-11(5-3-10)13(14)12-6-7-12/h2-5,12-13H,6-9H2,1H3.
What are the key properties of 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene?
1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene has a molecular weight of 224.73 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[chloro(cyclopropyl)methyl]-4-(2-methoxyethyl)benzene is sourced from PubChem (CID 61084514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).