3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid

C16H24N2O2 — CID 77017482

IUPAC3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCN(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H24N2O2/c1-17(2)10-5-11-18(3)13-15-7-4-6-14(12-15)8-9-16(19)20/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,19,20)
InChIKeyWCEBQPZURHTMHK-UHFFFAOYSA-N
MW276.38 g/mol
LogP2.17
Rot. Bonds8

About 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid

3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid (PubChem CID 77017482) has the molecular formula C16H24N2O2 and a molecular weight of 276.38 g/mol. Its IUPAC name is 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
PubChem CID77017482
Molecular FormulaC16H24N2O2
Molecular Weight276.38 g/mol
Exact Mass276.18
IUPAC Name3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid
SMILESCN(C)CCCN(C)Cc1cccc(C=CC(=O)O)c1
InChIInChI=1S/C16H24N2O2/c1-17(2)10-5-11-18(3)13-15-7-4-6-14(12-15)8-9-16(19)20/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,19,20)
InChIKeyWCEBQPZURHTMHK-UHFFFAOYSA-N
XLogP2.17
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.38
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-[[methyl(pentyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375462
3-[3-[[2-hydroxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 54974678
(E)-3-[3-[[ethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 109375421
(E)-3-[3-[[3-hydroxybutyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 113499840
(E)-3-[3-[[2-ethoxyethyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061711
3-[3-[[methyl(pyridin-4-ylmethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909244
(E)-3-[3-[[methyl(2-propan-2-yloxyethyl)amino]methyl]phenyl]prop-2-enoic acid
CID 81061618
3-[3-[[2,2-dimethylpropanoyl(methyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907618
3-[3-[[bis(2-methylpropyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76909294
3-[3-[[methyl(3-methylbutanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907706
3-[3-[[methyl(3,3,3-trifluoropropanoyl)amino]methyl]phenyl]prop-2-enoic acid
CID 76907769
3-[3-[(N,2-dimethylanilino)methyl]phenyl]prop-2-enoic acid
CID 76931011

Frequently Asked Questions

What is the IUPAC name of 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The IUPAC name of 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid (CID 77017482) is 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid.
What is the SMILES notation for 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The canonical SMILES for 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid is CN(C)CCCN(C)Cc1cccc(C=CC(=O)O)c1.
What is the InChIKey of 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid?
The InChIKey is WCEBQPZURHTMHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2/c1-17(2)10-5-11-18(3)13-15-7-4-6-14(12-15)8-9-16(19)20/h4,6-9,12H,5,10-11,13H2,1-3H3,(H,19,20).
What are the key properties of 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid?
3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid has a molecular weight of 276.38 g/mol, XLogP of 2.17, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[3-(dimethylamino)propyl-methylamino]methyl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 77017482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).