1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene

C20H31Cl — CID 66034852

IUPAC1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(CC)cc2)CC1
InChIInChI=1S/C20H31Cl/c1-3-5-6-18-11-13-20(16-21,14-12-18)15-19-9-7-17(4-2)8-10-19/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyALBWPSSTYWTKSA-UHFFFAOYSA-N
MW306.92 g/mol
LogP6.40
Rot. Bonds7

About 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene

1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene (PubChem CID 66034852) has the molecular formula C20H31Cl and a molecular weight of 306.92 g/mol. Its IUPAC name is 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene.

Molecular Properties

Compound Name1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
PubChem CID66034852
Molecular FormulaC20H31Cl
Molecular Weight306.92 g/mol
Exact Mass306.21
IUPAC Name1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene
SMILESCCCCC1CCC(CCl)(Cc2ccc(CC)cc2)CC1
InChIInChI=1S/C20H31Cl/c1-3-5-6-18-11-13-20(16-21,14-12-18)15-19-9-7-17(4-2)8-10-19/h7-10,18H,3-6,11-16H2,1-2H3
InChIKeyALBWPSSTYWTKSA-UHFFFAOYSA-N
XLogP6.40
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.92
LogP ≤ 56.40
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

4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-1-fluorobenzene
CID 103042014
1-[[1-(chloromethyl)cyclobutyl]methyl]-4-ethylbenzene
CID 66035780
4-butyl-1-(chloromethyl)-1-ethylcyclohexane
CID 66035295
1-bromo-3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-5-fluorobenzene
CID 79698209
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-2-chloro-4-fluorobenzene
CID 66034851
N-[(1-benzyl-4-butylcyclohexyl)methyl]cyclopropanamine
CID 63521307
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-methylpyrazole
CID 82870698
3-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-1-propan-2-ylpyrazole
CID 66033963
N-[(1-benzyl-4-butylcyclohexyl)methyl]propan-1-amine
CID 63522017
1-[(4-bromophenyl)methyl]-4-butylcyclohexan-1-amine
CID 65020237
[4-butyl-1-[(3,4-difluorophenyl)methyl]cyclohexyl]methanamine
CID 82925896
4-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]oxane
CID 66036427

Frequently Asked Questions

What is the IUPAC name of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene?
The IUPAC name of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene (CID 66034852) is 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene.
What is the SMILES notation for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene?
The canonical SMILES for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene is CCCCC1CCC(CCl)(Cc2ccc(CC)cc2)CC1.
What is the InChIKey of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene?
The InChIKey is ALBWPSSTYWTKSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31Cl/c1-3-5-6-18-11-13-20(16-21,14-12-18)15-19-9-7-17(4-2)8-10-19/h7-10,18H,3-6,11-16H2,1-2H3.
What are the key properties of 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene?
1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene has a molecular weight of 306.92 g/mol, XLogP of 6.40, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-butyl-1-(chloromethyl)cyclohexyl]methyl]-4-ethylbenzene is sourced from PubChem (CID 66034852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).