3-[4-(propylaminomethyl)phenyl]propanoic acid

C13H19NO2 — CID 59131307

IUPAC3-[4-(propylaminomethyl)phenyl]propanoic acid
SMILESCCCNCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-2-9-14-10-12-5-3-11(4-6-12)7-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyQNFBHTVTVBAMJD-UHFFFAOYSA-N
MW221.30 g/mol
LogP2.20
Rot. Bonds7

About 3-[4-(propylaminomethyl)phenyl]propanoic acid

3-[4-(propylaminomethyl)phenyl]propanoic acid (PubChem CID 59131307) has the molecular formula C13H19NO2 and a molecular weight of 221.30 g/mol. Its IUPAC name is 3-[4-(propylaminomethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-(propylaminomethyl)phenyl]propanoic acid
PubChem CID59131307
Molecular FormulaC13H19NO2
Molecular Weight221.30 g/mol
Exact Mass221.14
IUPAC Name3-[4-(propylaminomethyl)phenyl]propanoic acid
SMILESCCCNCc1ccc(CCC(=O)O)cc1
InChIInChI=1S/C13H19NO2/c1-2-9-14-10-12-5-3-11(4-6-12)7-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16)
InChIKeyQNFBHTVTVBAMJD-UHFFFAOYSA-N
XLogP2.20
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.30
LogP ≤ 52.20
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

2-[4-(propylaminomethyl)phenyl]acetic acid
CID 103235096
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
tert-butyl 3-[4-(propylaminomethyl)phenyl]propanoate
CID 164606764
3-[4-(methylaminomethyl)phenyl]propanoic acid
CID 138583919
2-[(4-butylphenyl)methylamino]acetic acid
CID 16658344
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
butane;ethane;3-(4-methylphenyl)propanoic acid
CID 143489809
3-[[4-[N-(4-propylbenzoyl)carbamimidoyl]phenyl]methylamino]propanoic acid
CID 140527007
4-hydroxy-5-[(4-propylphenyl)methylamino]pentanoic acid
CID 115122682
[4-(propylaminomethyl)phenyl]methyl carbamate
CID 175323121
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318

Frequently Asked Questions

What is the IUPAC name of 3-[4-(propylaminomethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-(propylaminomethyl)phenyl]propanoic acid (CID 59131307) is 3-[4-(propylaminomethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-(propylaminomethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-(propylaminomethyl)phenyl]propanoic acid is CCCNCc1ccc(CCC(=O)O)cc1.
What is the InChIKey of 3-[4-(propylaminomethyl)phenyl]propanoic acid?
The InChIKey is QNFBHTVTVBAMJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2/c1-2-9-14-10-12-5-3-11(4-6-12)7-8-13(15)16/h3-6,14H,2,7-10H2,1H3,(H,15,16).
What are the key properties of 3-[4-(propylaminomethyl)phenyl]propanoic acid?
3-[4-(propylaminomethyl)phenyl]propanoic acid has a molecular weight of 221.30 g/mol, XLogP of 2.20, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(propylaminomethyl)phenyl]propanoic acid is sourced from PubChem (CID 59131307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).