3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride

C14H23ClN2O2 — CID 175003213

IUPAC3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
SMILESC=C(C(=O)O)C(C)N(C)C.Cl.NCc1ccccc1
InChIInChI=1S/C7H13NO2.C7H9N.ClH/c1-5(7(9)10)6(2)8(3)4;8-6-7-4-2-1-3-5-7;/h6H,1H2,2-4H3,(H,9,10);1-5H,6,8H2;1H
InChIKeyWXQZVCCHCGDDKK-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.14
Rot. Bonds4

About 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride

3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride (PubChem CID 175003213) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride.

Molecular Properties

Compound Name3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
PubChem CID175003213
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
SMILESC=C(C(=O)O)C(C)N(C)C.Cl.NCc1ccccc1
InChIInChI=1S/C7H13NO2.C7H9N.ClH/c1-5(7(9)10)6(2)8(3)4;8-6-7-4-2-1-3-5-7;/h6H,1H2,2-4H3,(H,9,10);1-5H,6,8H2;1H
InChIKeyWXQZVCCHCGDDKK-UHFFFAOYSA-N
XLogP2.14
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(dimethylamino)-2-methylidenebutanoate chloride
CID 22178508
4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
CID 175003211
1-(dimethylamino)ethyl 2-methylprop-2-enoate;phenylmethanamine
CID 174596422
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
sodium phenylmethanamine
CID 172793696
2-methylpropanal;phenylmethanamine
CID 145350401
CID 174688914
CID 174688914
phenylmethanamine
CID 19864074
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054
1-phenylethanone;phenylmethanamine
CID 174700909
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
ethane;phenylmethanamine;vanadium
CID 158602574

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The IUPAC name of 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride (CID 175003213) is 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride.
What is the SMILES notation for 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The canonical SMILES for 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride is C=C(C(=O)O)C(C)N(C)C.Cl.NCc1ccccc1.
What is the InChIKey of 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The InChIKey is WXQZVCCHCGDDKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C7H9N.ClH/c1-5(7(9)10)6(2)8(3)4;8-6-7-4-2-1-3-5-7;/h6H,1H2,2-4H3,(H,9,10);1-5H,6,8H2;1H.
What are the key properties of 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 2.14, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride is sourced from PubChem (CID 175003213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).