methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate

C12H24N2O2 — CID 77074050

IUPACmethyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CCCN(C)C
InChIInChI=1S/C12H24N2O2/c1-11(12(15)16-5)7-10-14(4)9-6-8-13(2)3/h7H,6,8-10H2,1-5H3
InChIKeyPKBHFTPATMBIRJ-UHFFFAOYSA-N
MW228.34 g/mol
LogP0.99
Rot. Bonds7

About methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate

methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate (PubChem CID 77074050) has the molecular formula C12H24N2O2 and a molecular weight of 228.34 g/mol. Its IUPAC name is methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate
PubChem CID77074050
Molecular FormulaC12H24N2O2
Molecular Weight228.34 g/mol
Exact Mass228.18
IUPAC Namemethyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate
SMILESCOC(=O)C(C)=CCN(C)CCCN(C)C
InChIInChI=1S/C12H24N2O2/c1-11(12(15)16-5)7-10-14(4)9-6-8-13(2)3/h7H,6,8-10H2,1-5H3
InChIKeyPKBHFTPATMBIRJ-UHFFFAOYSA-N
XLogP0.99
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 50.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate?
The IUPAC name of methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate (CID 77074050) is methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate.
What is the SMILES notation for methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate?
The canonical SMILES for methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate is COC(=O)C(C)=CCN(C)CCCN(C)C.
What is the InChIKey of methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate?
The InChIKey is PKBHFTPATMBIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O2/c1-11(12(15)16-5)7-10-14(4)9-6-8-13(2)3/h7H,6,8-10H2,1-5H3.
What are the key properties of methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate?
methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate has a molecular weight of 228.34 g/mol, XLogP of 0.99, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(dimethylamino)propyl-methylamino]-2-methylbut-2-enoate is sourced from PubChem (CID 77074050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).