3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid

C18H29NO2 — CID 82319128

IUPAC3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-14(2)10-12-19(13-11-17(20)21)16-8-6-15(7-9-16)18(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,20,21)
InChIKeyINEBPNOBHKWIRQ-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.31
Rot. Bonds7

About 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid

3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid (PubChem CID 82319128) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid.

Molecular Properties

Compound Name3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
PubChem CID82319128
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
SMILESCC(C)CCN(CCC(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C18H29NO2/c1-14(2)10-12-19(13-11-17(20)21)16-8-6-15(7-9-16)18(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,20,21)
InChIKeyINEBPNOBHKWIRQ-UHFFFAOYSA-N
XLogP4.31
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[N-(3-methylbutyl)-4-thiocyanatoanilino]propanoic acid
CID 82319143
3-[3-fluoro-N-(3-methylbutyl)anilino]propanoic acid
CID 82319115
3-[4-ethyl-N-(2-methylpropyl)anilino]propanoic acid
CID 82319275
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
4-[bis(3-methylbutyl)amino]phenol
CID 57012672
3-[N-(2-hydroxypropyl)-4-methylanilino]propanoic acid
CID 60886015
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-[N-(3,3-dimethylbutyl)-4-methylanilino]propanoic acid
CID 54925474
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-methyl-N,N-bis(3-methylbutyl)aniline
CID 138414456
3-[N-(2-ethylsulfonylethyl)-4-methylanilino]propanoic acid
CID 60839394
3-(N-(3-amino-2-methyl-3-oxopropyl)-4-methylanilino)propanoic acid
CID 54925476

Frequently Asked Questions

What is the IUPAC name of 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid?
The IUPAC name of 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid (CID 82319128) is 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid.
What is the SMILES notation for 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid?
The canonical SMILES for 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid is CC(C)CCN(CCC(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid?
The InChIKey is INEBPNOBHKWIRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-14(2)10-12-19(13-11-17(20)21)16-8-6-15(7-9-16)18(3,4)5/h6-9,14H,10-13H2,1-5H3,(H,20,21).
What are the key properties of 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid?
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid has a molecular weight of 291.44 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid is sourced from PubChem (CID 82319128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).