2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid

C10H20ClNO2 — CID 87787659

IUPAC2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(C)C)C(=O)O.CC(C)Cl
InChIInChI=1S/C7H13NO2.C3H7Cl/c1-6(7(9)10)4-5-8(2)3;1-3(2)4/h1,4-5H2,2-3H3,(H,9,10);3H,1-2H3
InChIKeyDBVMDRAUVUOZFR-UHFFFAOYSA-N
MW221.73 g/mol
LogP2.21
Rot. Bonds4

About 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid

2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid (PubChem CID 87787659) has the molecular formula C10H20ClNO2 and a molecular weight of 221.73 g/mol. Its IUPAC name is 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid.

Molecular Properties

Compound Name2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
PubChem CID87787659
Molecular FormulaC10H20ClNO2
Molecular Weight221.73 g/mol
Exact Mass221.12
IUPAC Name2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid
SMILESC=C(CCN(C)C)C(=O)O.CC(C)Cl
InChIInChI=1S/C7H13NO2.C3H7Cl/c1-6(7(9)10)4-5-8(2)3;1-3(2)4/h1,4-5H2,2-3H3,(H,9,10);3H,1-2H3
InChIKeyDBVMDRAUVUOZFR-UHFFFAOYSA-N
XLogP2.21
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

4-(dimethylamino)-2-methylidenebutanoic acid;hydrochloride
CID 87206674
4-(dimethylamino)-2-methylidenebutanoic acid;phenylmethanamine;hydrochloride
CID 175003211
4-[ethenyl(methyl)amino]-2-methylidenebutanoic acid
CID 174790892
4-(dimethylamino)-2-methylidenebutanamide;hydrochloride
CID 87438764
5,6-dimethyl-2-methylideneheptanoic acid
CID 87749992
3-[methyl((113C)methyl)amino]propanoic acid;hydrochloride
CID 172746252
4-(diethylamino)-2-methylidenebutanoic acid;5-(diethylamino)-2-methylidenepentanoic acid
CID 87949068
4,5-dimethyl-2-methylidenehexanoic acid
CID 88826259
5-hydroxy-2-methylidenehex-5-enoic acid
CID 87089770
4-(dihexylamino)-2-methylidenebutanoic acid
CID 54357423
5-acetyloxy-5-chloro-2-methylidenepentanoic acid
CID 54225361
prop-2-enyl 4-(dimethylamino)-2-methylidenebutanoate
CID 87182832

Frequently Asked Questions

What is the IUPAC name of 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid?
The IUPAC name of 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid (CID 87787659) is 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid.
What is the SMILES notation for 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid?
The canonical SMILES for 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid is C=C(CCN(C)C)C(=O)O.CC(C)Cl.
What is the InChIKey of 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid?
The InChIKey is DBVMDRAUVUOZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2.C3H7Cl/c1-6(7(9)10)4-5-8(2)3;1-3(2)4/h1,4-5H2,2-3H3,(H,9,10);3H,1-2H3.
What are the key properties of 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid?
2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid has a molecular weight of 221.73 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloropropane;4-(dimethylamino)-2-methylidenebutanoic acid is sourced from PubChem (CID 87787659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).