2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid

C12H18N2O2 — CID 103248106

IUPAC2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
SMILESNCCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c13-6-1-7-14-9-11-4-2-10(3-5-11)8-12(15)16/h2-5,14H,1,6-9,13H2,(H,15,16)
InChIKeyXIXPXYRDDRITOX-UHFFFAOYSA-N
MW222.29 g/mol
LogP0.75
Rot. Bonds7

About 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid

2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid (PubChem CID 103248106) has the molecular formula C12H18N2O2 and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
PubChem CID103248106
Molecular FormulaC12H18N2O2
Molecular Weight222.29 g/mol
Exact Mass222.14
IUPAC Name2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid
SMILESNCCCNCc1ccc(CC(=O)O)cc1
InChIInChI=1S/C12H18N2O2/c13-6-1-7-14-9-11-4-2-10(3-5-11)8-12(15)16/h2-5,14H,1,6-9,13H2,(H,15,16)
InChIKeyXIXPXYRDDRITOX-UHFFFAOYSA-N
XLogP0.75
TPSA75.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-[[4-[(3-aminopropylamino)methyl]phenyl]methyl]propane-1,3-diamine
CID 10106170
2-[4-[(4-hydroxypentylamino)methyl]phenyl]acetic acid
CID 114148480
2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
2-[4-[[(4-ethoxy-4-oxobutyl)amino]methyl]phenyl]acetic acid
CID 103252914
2-[4-[(2-phenylethylamino)methyl]phenyl]acetic acid
CID 103234125
2-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetic acid
CID 103239967
2-[4-[(pyridin-4-ylmethylamino)methyl]phenyl]acetic acid
CID 103236241
2-[4-[[(4-hydroxyphenyl)methylamino]methyl]phenyl]acetic acid
CID 103268485
N'-[[4-(5-aminopentyl)phenyl]methyl]propane-1,3-diamine
CID 58260406
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
[4-[(2-aminoethylamino)methyl]phenyl]-phenylmethanone
CID 155133296
N'-benzylheptane-1,7-diamine
CID 61150072

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid?
The IUPAC name of 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid (CID 103248106) is 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid is NCCCNCc1ccc(CC(=O)O)cc1.
What is the InChIKey of 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid?
The InChIKey is XIXPXYRDDRITOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2/c13-6-1-7-14-9-11-4-2-10(3-5-11)8-12(15)16/h2-5,14H,1,6-9,13H2,(H,15,16).
What are the key properties of 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid?
2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid has a molecular weight of 222.29 g/mol, XLogP of 0.75, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3-aminopropylamino)methyl]phenyl]acetic acid is sourced from PubChem (CID 103248106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).