3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid

C17H25NO2 — CID 82317679

IUPAC3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2/c1-6-11-18(12-13(2)16(19)20)15-9-7-14(8-10-15)17(3,4)5/h6-10,13H,1,11-12H2,2-5H3,(H,19,20)
InChIKeyAPKVPVHBBKACBO-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.70
Rot. Bonds6

About 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid

3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid (PubChem CID 82317679) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid.

Molecular Properties

Compound Name3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
PubChem CID82317679
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid
SMILESC=CCN(CC(C)C(=O)O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C17H25NO2/c1-6-11-18(12-13(2)16(19)20)15-9-7-14(8-10-15)17(3,4)5/h6-10,13H,1,11-12H2,2-5H3,(H,19,20)
InChIKeyAPKVPVHBBKACBO-UHFFFAOYSA-N
XLogP3.70
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-3-[N-prop-2-enyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317719
3-(4-tert-butyl-N-ethylanilino)-2-methylpropanoic acid
CID 82318878
3-(3,4-dichloro-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317639
3-[2-carboxypropyl(prop-2-enyl)amino]benzoic acid
CID 82317662
2-methyl-3-[N-(2-methylpropyl)-4-(trifluoromethyl)anilino]propanoic acid
CID 82319389
3-(2,4-dimethyl-N-prop-2-enylanilino)-2-methylpropanoic acid
CID 82317685
2-methyl-3-(2,3,4-trifluoro-N-prop-2-enylanilino)propanoic acid
CID 82317722
2-methyl-3-[N-propyl-4-(trifluoromethyl)anilino]propanoic acid
CID 82317921
3-[(2-chloro-3-pyridinyl)-prop-2-enylamino]-2-methylpropanoic acid
CID 82317724
3-[4-tert-butyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319128
3-(N-ethyl-4-propan-2-ylanilino)-2-methylpropanoic acid
CID 82318873
3-[4-(dimethylamino)-N-(2-methylprop-2-enyl)anilino]-2-methylpropanoic acid
CID 82319683

Frequently Asked Questions

What is the IUPAC name of 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The IUPAC name of 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid (CID 82317679) is 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid.
What is the SMILES notation for 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The canonical SMILES for 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid is C=CCN(CC(C)C(=O)O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
The InChIKey is APKVPVHBBKACBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-6-11-18(12-13(2)16(19)20)15-9-7-14(8-10-15)17(3,4)5/h6-10,13H,1,11-12H2,2-5H3,(H,19,20).
What are the key properties of 3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid?
3-(4-tert-butyl-N-prop-2-enylanilino)-2-methylpropanoic acid has a molecular weight of 275.39 g/mol, XLogP of 3.70, 6 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-prop-2-enylanilino)-2-methylpropanoic acid is sourced from PubChem (CID 82317679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).