3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid

C19H24N2O2 — CID 24825500

IUPAC3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCN(C)Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O2/c1-21(2)14-17-5-3-16(4-6-17)13-20-18-10-7-15(8-11-18)9-12-19(22)23/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,22,23)
InChIKeyHKQFAVWFSXLJEQ-UHFFFAOYSA-N
MW312.41 g/mol
LogP3.38
Rot. Bonds8

About 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid

3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid (PubChem CID 24825500) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid
PubChem CID24825500
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid
SMILESCN(C)Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1
InChIInChI=1S/C19H24N2O2/c1-21(2)14-17-5-3-16(4-6-17)13-20-18-10-7-15(8-11-18)9-12-19(22)23/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,22,23)
InChIKeyHKQFAVWFSXLJEQ-UHFFFAOYSA-N
XLogP3.38
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid (CID 24825500) is 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid is CN(C)Cc1ccc(CNc2ccc(CCC(=O)O)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid?
The InChIKey is HKQFAVWFSXLJEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-21(2)14-17-5-3-16(4-6-17)13-20-18-10-7-15(8-11-18)9-12-19(22)23/h3-8,10-11,20H,9,12-14H2,1-2H3,(H,22,23).
What are the key properties of 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid?
3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid has a molecular weight of 312.41 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[(dimethylamino)methyl]phenyl]methylamino]phenyl]propanoic acid is sourced from PubChem (CID 24825500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).