3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate

C15H21NO2 — CID 152697543

IUPAC3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-12(2)15(17)18-11-5-6-13-7-9-14(10-8-13)16(3)4/h7-10H,1,5-6,11H2,2-4H3
InChIKeyZQWRTXBTGXNECL-UHFFFAOYSA-N
MW247.34 g/mol
LogP2.80
Rot. Bonds6

About 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate

3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate (PubChem CID 152697543) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
PubChem CID152697543
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCCCc1ccc(N(C)C)cc1
InChIInChI=1S/C15H21NO2/c1-12(2)15(17)18-11-5-6-13-7-9-14(10-8-13)16(3)4/h7-10H,1,5-6,11H2,2-4H3
InChIKeyZQWRTXBTGXNECL-UHFFFAOYSA-N
XLogP2.80
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)-N-methylanilino]propyl 2-methylprop-2-enoate
CID 102277470
CID 175978198
CID 175978198
4-phenylbutyl 2-methylprop-2-enoate
CID 22507477
2-[4-(diethylamino)phenyl]ethyl 2-methylprop-2-enoate
CID 150471657
8-[4-(dimethylamino)pyridin-1-ium-1-yl]octyl 2-methylprop-2-enoate
CID 102146662
4-pyridin-4-ylbutyl 2-methylprop-2-enoate
CID 139844492
4-[5-(2-methylprop-2-enoyloxy)pentyl]benzoic acid
CID 155394997
3-(2-methylprop-2-enoyloxy)propyl 4-[[4-(dimethylamino)phenyl]diazenyl]benzoate
CID 100943241
3-[4-(4-ethenoxyphenyl)phenyl]propyl 2-methylprop-2-enoate
CID 142602377
4-(3,4-dihydroxyphenyl)butyl 2-methylprop-2-enoate
CID 167431322
3-[4-[4-[3-(oxetan-3-yloxy)propyl]-N-(prop-2-enoyloxymethyl)anilino]phenyl]propyl 2-methylprop-2-enoate
CID 59935357
8-(3,4-dihydroxyphenyl)octyl 2-methylprop-2-enoate
CID 177344511

Frequently Asked Questions

What is the IUPAC name of 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate?
The IUPAC name of 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate (CID 152697543) is 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate.
What is the SMILES notation for 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate?
The canonical SMILES for 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate is C=C(C)C(=O)OCCCc1ccc(N(C)C)cc1.
What is the InChIKey of 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate?
The InChIKey is ZQWRTXBTGXNECL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-12(2)15(17)18-11-5-6-13-7-9-14(10-8-13)16(3)4/h7-10H,1,5-6,11H2,2-4H3.
What are the key properties of 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate?
3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate has a molecular weight of 247.34 g/mol, XLogP of 2.80, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(dimethylamino)phenyl]propyl 2-methylprop-2-enoate is sourced from PubChem (CID 152697543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).