chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid

C15H22ClNO2 — CID 66617517

IUPACchloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)N(C)C)C(=O)O.ClCc1ccccc1
InChIInChI=1S/C8H15NO2.C7H7Cl/c1-6(8(10)11)5-7(2)9(3)4;8-6-7-4-2-1-3-5-7/h5,7H,1-4H3,(H,10,11);1-5H,6H2
InChIKeyVCNQNIKWRFJHDG-UHFFFAOYSA-N
MW283.80 g/mol
LogP3.39
Rot. Bonds4

About chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid

chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid (PubChem CID 66617517) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid.

Molecular Properties

Compound Namechloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid
PubChem CID66617517
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Namechloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid
SMILESCC(=CC(C)N(C)C)C(=O)O.ClCc1ccccc1
InChIInChI=1S/C8H15NO2.C7H7Cl/c1-6(8(10)11)5-7(2)9(3)4;8-6-7-4-2-1-3-5-7/h5,7H,1-4H3,(H,10,11);1-5H,6H2
InChIKeyVCNQNIKWRFJHDG-UHFFFAOYSA-N
XLogP3.39
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid?
The IUPAC name of chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid (CID 66617517) is chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid.
What is the SMILES notation for chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid?
The canonical SMILES for chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid is CC(=CC(C)N(C)C)C(=O)O.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid?
The InChIKey is VCNQNIKWRFJHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2.C7H7Cl/c1-6(8(10)11)5-7(2)9(3)4;8-6-7-4-2-1-3-5-7/h5,7H,1-4H3,(H,10,11);1-5H,6H2.
What are the key properties of chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid?
chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid has a molecular weight of 283.80 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid is sourced from PubChem (CID 66617517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).