2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol

C12H14Cl2O — CID 107310753

IUPAC2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-12(2,8-15)7-9-5-4-6-10(13)11(9)14/h3-6,15H,1,7-8H2,2H3
InChIKeyKCWBNQFKYYVPGV-UHFFFAOYSA-N
MW245.15 g/mol
LogP3.72
Rot. Bonds4

About 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol

2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol (PubChem CID 107310753) has the molecular formula C12H14Cl2O and a molecular weight of 245.15 g/mol. Its IUPAC name is 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol.

Molecular Properties

Compound Name2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol
PubChem CID107310753
Molecular FormulaC12H14Cl2O
Molecular Weight245.15 g/mol
Exact Mass244.04
IUPAC Name2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol
SMILESC=CC(C)(CO)Cc1cccc(Cl)c1Cl
InChIInChI=1S/C12H14Cl2O/c1-3-12(2,8-15)7-9-5-4-6-10(13)11(9)14/h3-6,15H,1,7-8H2,2H3
InChIKeyKCWBNQFKYYVPGV-UHFFFAOYSA-N
XLogP3.72
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.15
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 107309854
1-(2,3-dichlorophenyl)-2-methylhex-5-en-2-ol
CID 107307645
2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102640347
2-[(3-chloro-2-fluorophenyl)methyl]-N,2-dimethylbut-3-en-1-amine
CID 102859320
N-tert-butyl-2-[(3-chloro-2-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102859330
N-tert-butyl-2-[(2-chloro-3-fluorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641353
3-[(2,3-dichlorophenyl)methyl]-2,4-dimethylpentan-3-ol
CID 112743445
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
3-(aminomethyl)-4-(2,3-dichlorophenyl)-3-methylbutan-2-ol
CID 107310643
1-(2,3-dichlorophenyl)-3-(2-fluorophenyl)-2-methylpropan-2-ol
CID 107307675
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
2-(3-chlorophenyl)-1-(2,3-dichlorophenyl)propan-2-ol
CID 107307348

Frequently Asked Questions

What is the IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol?
The IUPAC name of 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol (CID 107310753) is 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol.
What is the SMILES notation for 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol?
The canonical SMILES for 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol is C=CC(C)(CO)Cc1cccc(Cl)c1Cl.
What is the InChIKey of 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol?
The InChIKey is KCWBNQFKYYVPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2O/c1-3-12(2,8-15)7-9-5-4-6-10(13)11(9)14/h3-6,15H,1,7-8H2,2H3.
What are the key properties of 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol?
2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol has a molecular weight of 245.15 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,3-dichlorophenyl)methyl]-2-methylbut-3-en-1-ol is sourced from PubChem (CID 107310753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).