2-[4-(propylaminomethyl)phenyl]acetic acid

C12H17NO2 — CID 103235096

IUPAC2-[4-(propylaminomethyl)phenyl]acetic acid
SMILESCCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-2-7-13-9-11-5-3-10(4-6-11)8-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeySYZPFVDFEBOCKK-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.81
Rot. Bonds6

About 2-[4-(propylaminomethyl)phenyl]acetic acid

2-[4-(propylaminomethyl)phenyl]acetic acid (PubChem CID 103235096) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-[4-(propylaminomethyl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(propylaminomethyl)phenyl]acetic acid
PubChem CID103235096
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-[4-(propylaminomethyl)phenyl]acetic acid
SMILESCCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H17NO2/c1-2-7-13-9-11-5-3-10(4-6-11)8-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15)
InChIKeySYZPFVDFEBOCKK-UHFFFAOYSA-N
XLogP1.81
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(propylaminomethyl)phenyl]propanoic acid
CID 59131307
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
CID 103248106
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480
2-[4-[(2-hydroxypentylamino)methyl]phenyl]acetic acid
CID 103268434
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
CID 103239967
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006

Frequently Asked Questions

What is the IUPAC name of 2-[4-(propylaminomethyl)phenyl]acetic acid?
The IUPAC name of 2-[4-(propylaminomethyl)phenyl]acetic acid (CID 103235096) is 2-[4-(propylaminomethyl)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(propylaminomethyl)phenyl]acetic acid?
The canonical SMILES for 2-[4-(propylaminomethyl)phenyl]acetic acid is CCCNCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-(propylaminomethyl)phenyl]acetic acid?
The InChIKey is SYZPFVDFEBOCKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-7-13-9-11-5-3-10(4-6-11)8-12(14)15/h3-6,13H,2,7-9H2,1H3,(H,14,15).
What are the key properties of 2-[4-(propylaminomethyl)phenyl]acetic acid?
2-[4-(propylaminomethyl)phenyl]acetic acid has a molecular weight of 207.27 g/mol, XLogP of 1.81, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(propylaminomethyl)phenyl]acetic acid is sourced from PubChem (CID 103235096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).