[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane

C19H29Cl — CID 114458629

IUPAC[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane
SMILESCC(C)Cc1ccc(C(Cl)CC2CCCCCC2)cc1
InChIInChI=1S/C19H29Cl/c1-15(2)13-17-9-11-18(12-10-17)19(20)14-16-7-5-3-4-6-8-16/h9-12,15-16,19H,3-8,13-14H2,1-2H3
InChIKeyMSQRRVLHISNOOE-UHFFFAOYSA-N
MW292.89 g/mol
LogP6.53
Rot. Bonds5

About [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane

[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane (PubChem CID 114458629) has the molecular formula C19H29Cl and a molecular weight of 292.89 g/mol. Its IUPAC name is [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane.

Molecular Properties

Compound Name[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane
PubChem CID114458629
Molecular FormulaC19H29Cl
Molecular Weight292.89 g/mol
Exact Mass292.20
IUPAC Name[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane
SMILESCC(C)Cc1ccc(C(Cl)CC2CCCCCC2)cc1
InChIInChI=1S/C19H29Cl/c1-15(2)13-17-9-11-18(12-10-17)19(20)14-16-7-5-3-4-6-8-16/h9-12,15-16,19H,3-8,13-14H2,1-2H3
InChIKeyMSQRRVLHISNOOE-UHFFFAOYSA-N
XLogP6.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500292.89
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-(1-chloro-2-cyclohexylethyl)-4-propan-2-ylbenzene
CID 63435035
1-(1-bromo-2-cyclobutylethyl)-4-(2-methylpropyl)benzene
CID 103165712
(1-chloro-2-cyclopentylethyl)benzene
CID 63428897
1-butan-2-yl-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165604
1-(1-bromo-2-cyclopropylethyl)-4-(2-methylpropyl)benzene
CID 63435610
1-(1-chloropropyl)-4-(2-methylpropyl)benzene
CID 11745911
1-(1-chloro-3-methylbutyl)-4-(2-methylpropyl)benzene
CID 63430577
1-bromo-4-(1-chloro-2-cyclobutylethyl)benzene
CID 103165570
3-cyclopentyl-1-[4-(2-methylpropyl)phenyl]propan-1-ol
CID 63427885
2-(cyclopentylmethylsulfanyl)-1-[4-(2-methylpropyl)phenyl]ethanamine
CID 64625982
1-(cyclohexylmethoxy)-4-(2-methylpropyl)benzene
CID 66792626
cyclobutyl-[4-(2-methylpropyl)phenyl]methanol
CID 61099131

Frequently Asked Questions

What is the IUPAC name of [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane?
The IUPAC name of [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane (CID 114458629) is [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane.
What is the SMILES notation for [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane?
The canonical SMILES for [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane is CC(C)Cc1ccc(C(Cl)CC2CCCCCC2)cc1.
What is the InChIKey of [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane?
The InChIKey is MSQRRVLHISNOOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29Cl/c1-15(2)13-17-9-11-18(12-10-17)19(20)14-16-7-5-3-4-6-8-16/h9-12,15-16,19H,3-8,13-14H2,1-2H3.
What are the key properties of [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane?
[2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane has a molecular weight of 292.89 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-2-[4-(2-methylpropyl)phenyl]ethyl]cycloheptane is sourced from PubChem (CID 114458629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).