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

C14H23ClN2O2 — CID 175003211

IUPAC4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
SMILESC=C(CCN(C)C)C(=O)O.Cl.NCc1ccccc1
InChIInChI=1S/C7H13NO2.C7H9N.ClH/c1-6(7(9)10)4-5-8(2)3;8-6-7-4-2-1-3-5-7;/h1,4-5H2,2-3H3,(H,9,10);1-5H,6,8H2;1H
InChIKeyIXWDMBJABKXWJX-UHFFFAOYSA-N
MW286.80 g/mol
LogP2.15
Rot. Bonds5

About 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride

4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride (PubChem CID 175003211) has the molecular formula C14H23ClN2O2 and a molecular weight of 286.80 g/mol. Its IUPAC name is 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride.

Molecular Properties

Compound Name4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
PubChem CID175003211
Molecular FormulaC14H23ClN2O2
Molecular Weight286.80 g/mol
Exact Mass286.14
IUPAC Name4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
SMILESC=C(CCN(C)C)C(=O)O.Cl.NCc1ccccc1
InChIInChI=1S/C7H13NO2.C7H9N.ClH/c1-6(7(9)10)4-5-8(2)3;8-6-7-4-2-1-3-5-7;/h1,4-5H2,2-3H3,(H,9,10);1-5H,6,8H2;1H
InChIKeyIXWDMBJABKXWJX-UHFFFAOYSA-N
XLogP2.15
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.80
LogP ≤ 52.15
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

4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
3-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
CID 175003213
2-(dimethylamino)ethyl prop-2-enoate;phenylmethanamine;hydrochloride
CID 174580927
N,N-dimethyl-1-phenylmethanamine;2-methylidenepentanoic acid
CID 173041614
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
CID 87787659
phenylmethanamine;prop-2-enoic acid;hydrochloride
CID 174938765
4-(dimethylamino)-2-methylidenebutanamide;hydrochloride
CID 87438764
CID 174688914
CID 174688914
phenylmethanamine
CID 19864074
formaldehyde;phenylmethanamine;phosphorous acid
CID 161481054
1-phenylethanone;phenylmethanamine
CID 174700909
1-(dimethylamino)ethyl 2-methylprop-2-enoate;phenylmethanamine
CID 174596422

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The IUPAC name of 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride (CID 175003211) is 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride.
What is the SMILES notation for 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The canonical SMILES for 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride is C=C(CCN(C)C)C(=O)O.Cl.NCc1ccccc1.
What is the InChIKey of 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
The InChIKey is IXWDMBJABKXWJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C7H9N.ClH/c1-6(7(9)10)4-5-8(2)3;8-6-7-4-2-1-3-5-7;/h1,4-5H2,2-3H3,(H,9,10);1-5H,6,8H2;1H.
What are the key properties of 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride?
4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride has a molecular weight of 286.80 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride is sourced from PubChem (CID 175003211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).