2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid

C16H25NO2 — CID 115136637

IUPAC2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
SMILESCCCc1ccc(CCNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-5-13-6-8-14(9-7-13)10-11-17-12-16(2,3)15(18)19/h6-9,17H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyJOIXIVYBXDKTFV-UHFFFAOYSA-N
MW263.38 g/mol
LogP2.88
Rot. Bonds8

About 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid

2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid (PubChem CID 115136637) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid.

Molecular Properties

Compound Name2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
PubChem CID115136637
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
SMILESCCCc1ccc(CCNCC(C)(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-5-13-6-8-14(9-7-13)10-11-17-12-16(2,3)15(18)19/h6-9,17H,4-5,10-12H2,1-3H3,(H,18,19)
InChIKeyJOIXIVYBXDKTFV-UHFFFAOYSA-N
XLogP2.88
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 52.88
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

2,2-dimethyl-3-[(4-propylphenyl)methylamino]propanoic acid
CID 115136546
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
CID 23431223
2,2-dimethyl-3-(2-phenylethylamino)propanamide
CID 103617251
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
3-[[2-(4-butylphenyl)acetyl]amino]-2,2-dimethylpropanoic acid
CID 81369144
N-[2-(4-propylphenyl)ethyl]propan-1-amine
CID 62801755
2-methyl-2-[4-(4-propylphenyl)butanoylamino]propanoic acid
CID 82224505
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
2-methyl-2-[(4-propylphenyl)carbamoylamino]propanoic acid
CID 61265165
4-[2-(4-bromophenyl)ethylamino]-3,3-dimethylbutanoic acid
CID 115220417
3-[(4-ethoxyphenyl)methylamino]-2,2-dimethylpropanoic acid
CID 115136553

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid?
The IUPAC name of 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid (CID 115136637) is 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid.
What is the SMILES notation for 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid?
The canonical SMILES for 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid is CCCc1ccc(CCNCC(C)(C)C(=O)O)cc1.
What is the InChIKey of 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid?
The InChIKey is JOIXIVYBXDKTFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-5-13-6-8-14(9-7-13)10-11-17-12-16(2,3)15(18)19/h6-9,17H,4-5,10-12H2,1-3H3,(H,18,19).
What are the key properties of 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid?
2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 2.88, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid is sourced from PubChem (CID 115136637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).