1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane

C15H21ClO — CID 64509318

IUPAC1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane
SMILESCOc1cccc(CC2CCCCC(Cl)C2)c1
InChIInChI=1S/C15H21ClO/c1-17-15-8-4-6-13(11-15)9-12-5-2-3-7-14(16)10-12/h4,6,8,11-12,14H,2-3,5,7,9-10H2,1H3
InChIKeyVJHSFNGDMNSXSU-UHFFFAOYSA-N
MW252.78 g/mol
LogP4.43
Rot. Bonds3

About 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane

1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane (PubChem CID 64509318) has the molecular formula C15H21ClO and a molecular weight of 252.78 g/mol. Its IUPAC name is 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane.

Molecular Properties

Compound Name1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane
PubChem CID64509318
Molecular FormulaC15H21ClO
Molecular Weight252.78 g/mol
Exact Mass252.13
IUPAC Name1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane
SMILESCOc1cccc(CC2CCCCC(Cl)C2)c1
InChIInChI=1S/C15H21ClO/c1-17-15-8-4-6-13(11-15)9-12-5-2-3-7-14(16)10-12/h4,6,8,11-12,14H,2-3,5,7,9-10H2,1H3
InChIKeyVJHSFNGDMNSXSU-UHFFFAOYSA-N
XLogP4.43
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.78
LogP ≤ 54.43
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

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CID 70967395
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1-cyclohexyl-3-(3-methoxyphenyl)propan-2-one
CID 61077701
(2S)-2-[(3-methoxyphenyl)methyl]cyclohexan-1-one
CID 57106440
1-(2-chloro-4-cyclopentylbutyl)-3-methoxybenzene
CID 63543691
1-cyclobutyl-N-[(3-methoxyphenyl)methyl]methanamine
CID 43298537
(2R,4R)-4-[(3-methoxyphenyl)methyl]-1-methylpiperidine-2-carbonitrile
CID 14084732
2-[(3-methoxyphenyl)methyl]oxolane
CID 10607780
4-chloro-1-[(3-methoxyphenyl)methyl]piperidine
CID 63389704
[2-bromo-3-(3-methoxyphenyl)propyl]cycloheptane
CID 114458981
2-(methoxymethyl)-4-[(3-methoxyphenyl)methyl]pyrrolidine
CID 117270683
trans-(1S,2S)-1-N,2-N-bis[(3-methoxyphenyl)methyl]cyclohexane-1,2-diamine
CID 132575811

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane?
The IUPAC name of 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane (CID 64509318) is 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane.
What is the SMILES notation for 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane?
The canonical SMILES for 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane is COc1cccc(CC2CCCCC(Cl)C2)c1.
What is the InChIKey of 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane?
The InChIKey is VJHSFNGDMNSXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21ClO/c1-17-15-8-4-6-13(11-15)9-12-5-2-3-7-14(16)10-12/h4,6,8,11-12,14H,2-3,5,7,9-10H2,1H3.
What are the key properties of 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane?
1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane has a molecular weight of 252.78 g/mol, XLogP of 4.43, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-[(3-methoxyphenyl)methyl]cycloheptane is sourced from PubChem (CID 64509318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).