1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene

C12H16Cl2 — CID 79453481

IUPAC1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
SMILESCCC(CCl)(CCl)c1cccc(C)c1
InChIInChI=1S/C12H16Cl2/c1-3-12(8-13,9-14)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyCDHZIWWUXSTMNY-UHFFFAOYSA-N
MW231.17 g/mol
LogP4.12
Rot. Bonds4

About 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene

1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene (PubChem CID 79453481) has the molecular formula C12H16Cl2 and a molecular weight of 231.17 g/mol. Its IUPAC name is 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene.

Molecular Properties

Compound Name1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
PubChem CID79453481
Molecular FormulaC12H16Cl2
Molecular Weight231.17 g/mol
Exact Mass230.06
IUPAC Name1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene
SMILESCCC(CCl)(CCl)c1cccc(C)c1
InChIInChI=1S/C12H16Cl2/c1-3-12(8-13,9-14)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3
InChIKeyCDHZIWWUXSTMNY-UHFFFAOYSA-N
XLogP4.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.17
LogP ≤ 54.12
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-(chloromethyl)-4-ethoxybutan-2-yl]-3-methylbenzene
CID 79453993
2-ethyl-2-(3-methylphenyl)-N-propan-2-ylbutan-1-amine
CID 55096001
1-[1-chloro-2-(chloromethyl)-3-(2-methylphenyl)propan-2-yl]-3-methylbenzene
CID 79453566
1-[1-chloro-2-(chloromethyl)-5-phenylpentan-2-yl]-3-methylbenzene
CID 79444007
1-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-2,3-difluorobenzene
CID 79444033
3-(chloromethyl)pentan-3-ylbenzene
CID 65439114
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]oxane
CID 79453569
4-[3-chloro-2-(chloromethyl)-2-(3-methylphenyl)propyl]-1-ethylpyrazole
CID 79453485
1-[3-chloro-2-(chloromethyl)-2-(3-fluorophenyl)propyl]-3-methylbenzene
CID 79453748
1-[3,5-diethyl-4,4-difluoro-5-(3-methylphenyl)heptan-3-yl]-3-methylbenzene
CID 137435813
1-[1-bromo-2-(bromomethyl)hexan-2-yl]-3-methylbenzene
CID 79456306
2-amino-2-(3-methylphenyl)butanoic acid
CID 83698226

Frequently Asked Questions

What is the IUPAC name of 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene?
The IUPAC name of 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene (CID 79453481) is 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene.
What is the SMILES notation for 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene?
The canonical SMILES for 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene is CCC(CCl)(CCl)c1cccc(C)c1.
What is the InChIKey of 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene?
The InChIKey is CDHZIWWUXSTMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16Cl2/c1-3-12(8-13,9-14)11-6-4-5-10(2)7-11/h4-7H,3,8-9H2,1-2H3.
What are the key properties of 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene?
1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene has a molecular weight of 231.17 g/mol, XLogP of 4.12, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-chloro-2-(chloromethyl)butan-2-yl]-3-methylbenzene is sourced from PubChem (CID 79453481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).