chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride

C9H17Cl2NO2 — CID 175387120

IUPACchloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride
SMILESCC(=CCCN(C)C)C(=O)OCCl.Cl
InChIInChI=1S/C9H16ClNO2.ClH/c1-8(9(12)13-7-10)5-4-6-11(2)3;/h5H,4,6-7H2,1-3H3;1H
InChIKeyYMCRXKMZLQJUIC-UHFFFAOYSA-N
MW242.15 g/mol
LogP2.05
Rot. Bonds5

About chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride

chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride (PubChem CID 175387120) has the molecular formula C9H17Cl2NO2 and a molecular weight of 242.15 g/mol. Its IUPAC name is chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride.

Molecular Properties

Compound Namechloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride
PubChem CID175387120
Molecular FormulaC9H17Cl2NO2
Molecular Weight242.15 g/mol
Exact Mass241.06
IUPAC Namechloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride
SMILESCC(=CCCN(C)C)C(=O)OCCl.Cl
InChIInChI=1S/C9H16ClNO2.ClH/c1-8(9(12)13-7-10)5-4-6-11(2)3;/h5H,4,6-7H2,1-3H3;1H
InChIKeyYMCRXKMZLQJUIC-UHFFFAOYSA-N
XLogP2.05
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.15
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

chloro 5-(dimethylamino)-2-methylpent-2-enoate
CID 141297065
5-(dimethylamino)-2-methylpent-2-enamide;hydrochloride
CID 141073365
chloromethyl 2-methylpent-2-enoate
CID 174869785
2-methylprop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174390387
(dipropylamino) 5-(dimethylamino)-2-methylpent-2-enoate
CID 174759101
prop-2-enoyl 5-(dimethylamino)-2-methylpent-2-enoate
CID 174454118
[chloro(phenyl)methyl] 5-(dimethylamino)-2-methylpent-2-enoate;tetrahydrate
CID 175016372
2-(dimethylamino)ethyl 2-methylpent-2-enoate
CID 91329578
ethyl 5-(diethylamino)-2-methylpent-2-enoate
CID 175173759
5-(dimethylamino)-2-methylpent-2-enoic acid;2-methylprop-2-enoic acid
CID 161495453
2,2,3,3,4,4,5,5,6,6,7,7,8,8,8-pentadecafluorooctyl 6-(dimethylamino)-2-methylhex-2-enoate
CID 175427919
2-acetyloxyethyl 5-acetyloxy-2-methylpent-2-enoate
CID 157306081

Frequently Asked Questions

What is the IUPAC name of chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride?
The IUPAC name of chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride (CID 175387120) is chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride.
What is the SMILES notation for chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride?
The canonical SMILES for chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride is CC(=CCCN(C)C)C(=O)OCCl.Cl.
What is the InChIKey of chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride?
The InChIKey is YMCRXKMZLQJUIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2.ClH/c1-8(9(12)13-7-10)5-4-6-11(2)3;/h5H,4,6-7H2,1-3H3;1H.
What are the key properties of chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride?
chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride has a molecular weight of 242.15 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for chloromethyl 5-(dimethylamino)-2-methylpent-2-enoate;hydrochloride is sourced from PubChem (CID 175387120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).