chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide

C16H25ClN2O — CID 162054583

IUPACchloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide
SMILESCC(=CCCCN(C)C)C(N)=O.ClCc1ccccc1
InChIInChI=1S/C9H18N2O.C7H7Cl/c1-8(9(10)12)6-4-5-7-11(2)3;8-6-7-4-2-1-3-5-7/h6H,4-5,7H2,1-3H3,(H2,10,12);1-5H,6H2
InChIKeyYYZUDQIKUIVMNE-UHFFFAOYSA-N
MW296.84 g/mol
LogP3.19
Rot. Bonds6

About chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide

chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide (PubChem CID 162054583) has the molecular formula C16H25ClN2O and a molecular weight of 296.84 g/mol. Its IUPAC name is chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide.

Molecular Properties

Compound Namechloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide
PubChem CID162054583
Molecular FormulaC16H25ClN2O
Molecular Weight296.84 g/mol
Exact Mass296.17
IUPAC Namechloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide
SMILESCC(=CCCCN(C)C)C(N)=O.ClCc1ccccc1
InChIInChI=1S/C9H18N2O.C7H7Cl/c1-8(9(10)12)6-4-5-7-11(2)3;8-6-7-4-2-1-3-5-7/h6H,4-5,7H2,1-3H3,(H2,10,12);1-5H,6H2
InChIKeyYYZUDQIKUIVMNE-UHFFFAOYSA-N
XLogP3.19
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.84
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-(dimethylamino)-2-methylpent-2-enamide;hydrochloride
CID 141073365
6-(dimethylamino)-2-methylhex-2-enamide;5-(dimethylamino)-2-methylidenepentanamide;5-(dimethylamino)-2-methylpent-2-enamide
CID 173096321
2-methyl-5-(3-phenylpropoxy)pent-2-enamide
CID 66723362
6-(dimethylamino)-2-methylhex-2-enamide;2-ethenyl-1H-imidazole
CID 67763538
N,N-dimethyldodecan-1-amine;2-methylhex-2-enamide
CID 173350322
chloromethylbenzene;4-(dimethylamino)-2-methylpent-2-enoic acid
CID 66617517
2-methyl-5-phenoxypent-2-enamide
CID 135224493
acetic acid;chloromethylbenzene;guanidine;2-phenylacetic acid
CID 174841638
6-amino-2-methylhex-2-enamide
CID 54113800
(E)-2-methyl-8-phenyloct-2-enoic acid
CID 66912442
4-(chloromethyl)-N-methyl-N-(3-phenylpropyl)benzamide
CID 43588600
2-methylhept-2-enamide;hydrate
CID 172812574

Frequently Asked Questions

What is the IUPAC name of chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide?
The IUPAC name of chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide (CID 162054583) is chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide.
What is the SMILES notation for chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide?
The canonical SMILES for chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide is CC(=CCCCN(C)C)C(N)=O.ClCc1ccccc1.
What is the InChIKey of chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide?
The InChIKey is YYZUDQIKUIVMNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C7H7Cl/c1-8(9(10)12)6-4-5-7-11(2)3;8-6-7-4-2-1-3-5-7/h6H,4-5,7H2,1-3H3,(H2,10,12);1-5H,6H2.
What are the key properties of chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide?
chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide has a molecular weight of 296.84 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethylbenzene;6-(dimethylamino)-2-methylhex-2-enamide is sourced from PubChem (CID 162054583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).