1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene

C16H25Cl — CID 70608971

IUPAC1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(CCl)c(C(C)C)c1C(C)C
InChIInChI=1S/C16H25Cl/c1-10(2)14-8-7-13(9-17)15(11(3)4)16(14)12(5)6/h7-8,10-12H,9H2,1-6H3
InChIKeyOSMPOLNLDDGOSB-UHFFFAOYSA-N
MW252.83 g/mol
LogP5.80
Rot. Bonds4

About 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene

1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene (PubChem CID 70608971) has the molecular formula C16H25Cl and a molecular weight of 252.83 g/mol. Its IUPAC name is 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene.

Molecular Properties

Compound Name1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene
PubChem CID70608971
Molecular FormulaC16H25Cl
Molecular Weight252.83 g/mol
Exact Mass252.16
IUPAC Name1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene
SMILESCC(C)c1ccc(CCl)c(C(C)C)c1C(C)C
InChIInChI=1S/C16H25Cl/c1-10(2)14-8-7-13(9-17)15(11(3)4)16(14)12(5)6/h7-8,10-12H,9H2,1-6H3
InChIKeyOSMPOLNLDDGOSB-UHFFFAOYSA-N
XLogP5.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500252.83
LogP ≤ 55.80
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-(2-methylpropyl)-2,3,4-tri(propan-2-yl)benzene
CID 140816630
3-(chloromethyl)-2-propan-2-ylphenol
CID 21319613
1-methyl-2,3,4-tri(propan-2-yl)benzene
CID 22369929
[2,3,4-tri(propan-2-yl)phenyl] thiohypochlorite
CID 19977431
1-[[3,4-di(propan-2-yl)-2-propan-2-yloxyphenyl]methoxymethyl]-3,4-di(propan-2-yl)-2-propan-2-yloxybenzene
CID 174371196
5-(chloromethyl)-2-propan-2-ylaniline
CID 89209031
1-ethyl-2,3,4,5-tetra(propan-2-yl)benzene
CID 54148027
2-[2-methyl-6-[2-[2,3,4-tri(propan-2-yl)phenyl]ethyl]phenyl]acetic acid
CID 175156186
azane;1,2-di(propan-2-yl)naphthalene
CID 172719874
1-[[3,4-di(propan-2-yl)phenyl]methyl]-2,3-di(propan-2-yl)benzene
CID 157084325
N'-propan-2-yl-N-[2,3,4-tri(propan-2-yl)phenyl]methanediimine
CID 88599363
1-chlorosulfonyloxy-2,3,4-tri(propan-2-yl)benzene
CID 57110357

Frequently Asked Questions

What is the IUPAC name of 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene?
The IUPAC name of 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene (CID 70608971) is 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene.
What is the SMILES notation for 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene?
The canonical SMILES for 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene is CC(C)c1ccc(CCl)c(C(C)C)c1C(C)C.
What is the InChIKey of 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene?
The InChIKey is OSMPOLNLDDGOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25Cl/c1-10(2)14-8-7-13(9-17)15(11(3)4)16(14)12(5)6/h7-8,10-12H,9H2,1-6H3.
What are the key properties of 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene?
1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene has a molecular weight of 252.83 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(chloromethyl)-2,3,4-tri(propan-2-yl)benzene is sourced from PubChem (CID 70608971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).