benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride

C14H19ClNO2- — CID 22178508

IUPACbenzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
SMILESC=C(C(=O)OCc1ccccc1)C(C)N(C)C.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11(12(2)15(3)4)14(16)17-10-13-8-6-5-7-9-13;/h5-9,12H,1,10H2,2-4H3;1H/p-1
InChIKeyXYBCXZBVGSBPBQ-UHFFFAOYSA-M
MW268.76 g/mol
LogP-0.76
Rot. Bonds5

About benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride

benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride (PubChem CID 22178508) has the molecular formula C14H19ClNO2- and a molecular weight of 268.76 g/mol. Its IUPAC name is benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride.

Molecular Properties

Compound Namebenzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
PubChem CID22178508
Molecular FormulaC14H19ClNO2-
Molecular Weight268.76 g/mol
Exact Mass268.11
IUPAC Namebenzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
SMILESC=C(C(=O)OCc1ccccc1)C(C)N(C)C.[Cl-]
InChIInChI=1S/C14H19NO2.ClH/c1-11(12(2)15(3)4)14(16)17-10-13-8-6-5-7-9-13;/h5-9,12H,1,10H2,2-4H3;1H/p-1
InChIKeyXYBCXZBVGSBPBQ-UHFFFAOYSA-M
XLogP-0.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.76
LogP ≤ 5-0.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
CID 175003213
benzyl 2-[methyl(propan-2-yl)amino]-2-oxoacetate
CID 155220245
benzyl 2-methyl(113C)prop-2-enoate;benzyl 2-oxo(113C)propanoate
CID 161249019
benzyl 2-methylprop-2-enoate;hydrofluoride
CID 161313656
benzyl 2-triethylsilylprop-2-enoate
CID 139634273
benzyl 2-trimethylsilylprop-2-enoate
CID 14946722
benzyl 2-methylprop-2-enoate;butane
CID 174907722
3-O-benzyl 1-O-ethyl 2-methylidenepropanedioate
CID 118947180
methyl-(2-methyl-3,4-dioxo-4-phenylmethoxybutyl)phosphinic acid
CID 59235825
2-[bis(phenylmethoxycarbonyl)amino]propanoic acid
CID 18466015
ethyl 2-[methyl(phenylmethoxycarbonyl)amino]propanoate
CID 59729658
benzyl (E)-4-amino-2-ethyl-3-methylpent-2-enoate
CID 162466009

Frequently Asked Questions

What is the IUPAC name of benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride?
The IUPAC name of benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride (CID 22178508) is benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride.
What is the SMILES notation for benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride?
The canonical SMILES for benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride is C=C(C(=O)OCc1ccccc1)C(C)N(C)C.[Cl-].
What is the InChIKey of benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride?
The InChIKey is XYBCXZBVGSBPBQ-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H19NO2.ClH/c1-11(12(2)15(3)4)14(16)17-10-13-8-6-5-7-9-13;/h5-9,12H,1,10H2,2-4H3;1H/p-1.
What are the key properties of benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride?
benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride has a molecular weight of 268.76 g/mol, XLogP of -0.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride is sourced from PubChem (CID 22178508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).