3-(N-pentyl-4-propan-2-ylanilino)propanoic acid

C17H27NO2 — CID 82318132

IUPAC3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
SMILESCCCCCN(CCC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-4-5-6-12-18(13-11-17(19)20)16-9-7-15(8-10-16)14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyNIZOOIYIXGHCKN-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.28
Rot. Bonds9

About 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid

3-(N-pentyl-4-propan-2-ylanilino)propanoic acid (PubChem CID 82318132) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid.

Molecular Properties

Compound Name3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
PubChem CID82318132
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name3-(N-pentyl-4-propan-2-ylanilino)propanoic acid
SMILESCCCCCN(CCC(=O)O)c1ccc(C(C)C)cc1
InChIInChI=1S/C17H27NO2/c1-4-5-6-12-18(13-11-17(19)20)16-9-7-15(8-10-16)14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,20)
InChIKeyNIZOOIYIXGHCKN-UHFFFAOYSA-N
XLogP4.28
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.41
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[2-carboxyethyl(hexyl)amino]benzoic acid
CID 82318275
3-(N-benzyl-4-propan-2-ylanilino)propanoic acid
CID 82317290
3-(3-chloro-4-fluoro-N-pentylanilino)propanoic acid
CID 82318103
4-[4-butyl-N-(2-carboxyethyl)anilino]butanoic acid
CID 95532684
3-(N-methyl-4-propan-2-ylanilino)propanoic acid
CID 17244983
3-(N-formyl-4-propan-2-ylanilino)propanoic acid
CID 20848643
5-(N-methyl-4-propan-2-ylanilino)pentanoic acid
CID 115218927
3-[4-(diethylamino)-N-propylanilino]propanoic acid
CID 82317732
4-(N-methyl-4-propan-2-ylanilino)butanoic acid
CID 100518153
3-(N-butyl-4-ethoxycarbonylanilino)propanoic acid
CID 82317929
3-[4-butyl-N-[3-(dimethylamino)propyl]anilino]propanoic acid
CID 95532524
3-(N-butyl-3-chloro-4-fluoroanilino)propanoic acid
CID 82317933

Frequently Asked Questions

What is the IUPAC name of 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid?
The IUPAC name of 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid (CID 82318132) is 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid.
What is the SMILES notation for 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid?
The canonical SMILES for 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid is CCCCCN(CCC(=O)O)c1ccc(C(C)C)cc1.
What is the InChIKey of 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid?
The InChIKey is NIZOOIYIXGHCKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-5-6-12-18(13-11-17(19)20)16-9-7-15(8-10-16)14(2)3/h7-10,14H,4-6,11-13H2,1-3H3,(H,19,20).
What are the key properties of 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid?
3-(N-pentyl-4-propan-2-ylanilino)propanoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.28, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-pentyl-4-propan-2-ylanilino)propanoic acid is sourced from PubChem (CID 82318132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).