1-chloro-2-(2-propoxyphenyl)cycloheptane

C16H23ClO — CID 104662441

IUPAC1-chloro-2-(2-propoxyphenyl)cycloheptane
SMILESCCCOc1ccccc1C1CCCCCC1Cl
InChIInChI=1S/C16H23ClO/c1-2-12-18-16-11-7-6-9-14(16)13-8-4-3-5-10-15(13)17/h6-7,9,11,13,15H,2-5,8,10,12H2,1H3
InChIKeyNLWJFTTYRQABDN-UHFFFAOYSA-N
MW266.81 g/mol
LogP5.13
Rot. Bonds4

About 1-chloro-2-(2-propoxyphenyl)cycloheptane

1-chloro-2-(2-propoxyphenyl)cycloheptane (PubChem CID 104662441) has the molecular formula C16H23ClO and a molecular weight of 266.81 g/mol. Its IUPAC name is 1-chloro-2-(2-propoxyphenyl)cycloheptane.

Molecular Properties

Compound Name1-chloro-2-(2-propoxyphenyl)cycloheptane
PubChem CID104662441
Molecular FormulaC16H23ClO
Molecular Weight266.81 g/mol
Exact Mass266.14
IUPAC Name1-chloro-2-(2-propoxyphenyl)cycloheptane
SMILESCCCOc1ccccc1C1CCCCCC1Cl
InChIInChI=1S/C16H23ClO/c1-2-12-18-16-11-7-6-9-14(16)13-8-4-3-5-10-15(13)17/h6-7,9,11,13,15H,2-5,8,10,12H2,1H3
InChIKeyNLWJFTTYRQABDN-UHFFFAOYSA-N
XLogP5.13
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500266.81
LogP ≤ 55.13
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-[(1R,2R)-2-chlorocyclohexyl]-2-methoxybenzene
CID 101108843
[2-(2-chlorocyclohexyl)phenyl] propanoate
CID 70448783
2-(2-propoxyphenyl)-N-propylcyclopentan-1-amine
CID 104662479
2-(2-propoxyphenyl)cyclopentane-1-carboxylic acid
CID 104663378
N-[3-(2-propoxyphenoxy)propyl]cyclohexanamine
CID 62573100
1-bromo-3-(2-propoxyphenyl)cycloheptane
CID 104662860
2-methyl-N-[[2-(2-propoxyphenyl)cyclopentyl]methyl]propan-1-amine
CID 104663485
2-[2-(2-methoxyethoxy)phenyl]cyclohexan-1-ol
CID 104662423
2-[2-(2-methoxyethoxy)phenyl]-N-methylcycloheptan-1-amine
CID 104662480
[(1S,2R)-2-(2-butoxyphenyl)cyclohexyl] hexanoate
CID 57282883
N-cyclohexyl-2-propoxyaniline
CID 43682292
1-[(1S)-2-(2-propoxyphenyl)cyclopropyl]ethanone
CID 43828941

Frequently Asked Questions

What is the IUPAC name of 1-chloro-2-(2-propoxyphenyl)cycloheptane?
The IUPAC name of 1-chloro-2-(2-propoxyphenyl)cycloheptane (CID 104662441) is 1-chloro-2-(2-propoxyphenyl)cycloheptane.
What is the SMILES notation for 1-chloro-2-(2-propoxyphenyl)cycloheptane?
The canonical SMILES for 1-chloro-2-(2-propoxyphenyl)cycloheptane is CCCOc1ccccc1C1CCCCCC1Cl.
What is the InChIKey of 1-chloro-2-(2-propoxyphenyl)cycloheptane?
The InChIKey is NLWJFTTYRQABDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClO/c1-2-12-18-16-11-7-6-9-14(16)13-8-4-3-5-10-15(13)17/h6-7,9,11,13,15H,2-5,8,10,12H2,1H3.
What are the key properties of 1-chloro-2-(2-propoxyphenyl)cycloheptane?
1-chloro-2-(2-propoxyphenyl)cycloheptane has a molecular weight of 266.81 g/mol, XLogP of 5.13, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-2-(2-propoxyphenyl)cycloheptane is sourced from PubChem (CID 104662441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).