3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid

C20H33NO2 — CID 23431223

IUPAC3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCCCCCCNCCc1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-14-21-15-13-17-9-11-18(12-10-17)16-20(2,3)19(22)23/h9-12,21H,4-8,13-16H2,1-3H3,(H,22,23)
InChIKeySFDHLLZYOWUZJX-UHFFFAOYSA-N
MW319.49 g/mol
LogP4.44
Rot. Bonds12

About 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid

3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid (PubChem CID 23431223) has the molecular formula C20H33NO2 and a molecular weight of 319.49 g/mol. Its IUPAC name is 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
PubChem CID23431223
Molecular FormulaC20H33NO2
Molecular Weight319.49 g/mol
Exact Mass319.25
IUPAC Name3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid
SMILESCCCCCCCNCCc1ccc(CC(C)(C)C(=O)O)cc1
InChIInChI=1S/C20H33NO2/c1-4-5-6-7-8-14-21-15-13-17-9-11-18(12-10-17)16-20(2,3)19(22)23/h9-12,21H,4-8,13-16H2,1-3H3,(H,22,23)
InChIKeySFDHLLZYOWUZJX-UHFFFAOYSA-N
XLogP4.44
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.49
LogP ≤ 54.44
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

4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
4-[2-(octylamino)ethyl]aniline
CID 113337418
N-(2-phenylethyl)undecan-1-amine
CID 141108004
2,2-dimethyl-3-[2-(4-propylphenyl)ethylamino]propanoic acid
CID 115136637
4-[2-(pentylamino)ethyl]phenol
CID 61236551
4-[2-(4-tert-butylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 122127415
N-[2-(4-fluorophenyl)ethyl]heptan-1-amine
CID 43129180
2,2-dimethyl-4-[2-(4-propan-2-ylphenyl)ethylamino]butanoic acid
CID 122127310
N-[2-(4-methoxyphenyl)ethyl]heptan-1-amine
CID 43089137
N-(2-pyridin-4-ylethyl)heptan-1-amine
CID 60904179
carbonic acid;N-hexylhexan-1-amine
CID 174995198
11-phenyl-N-undecylundecan-1-amine
CID 175593224

Frequently Asked Questions

What is the IUPAC name of 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The IUPAC name of 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid (CID 23431223) is 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The canonical SMILES for 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid is CCCCCCCNCCc1ccc(CC(C)(C)C(=O)O)cc1.
What is the InChIKey of 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
The InChIKey is SFDHLLZYOWUZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33NO2/c1-4-5-6-7-8-14-21-15-13-17-9-11-18(12-10-17)16-20(2,3)19(22)23/h9-12,21H,4-8,13-16H2,1-3H3,(H,22,23).
What are the key properties of 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid?
3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid has a molecular weight of 319.49 g/mol, XLogP of 4.44, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-(heptylamino)ethyl]phenyl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 23431223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).