4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid

C17H27NO2 — CID 65058820

IUPAC4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
SMILESCCCC(c1ccccc1)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H27NO2/c1-4-9-16(15-10-6-5-7-11-15)18(14(2)3)13-8-12-17(19)20/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3,(H,19,20)
InChIKeyUBCVDKREVGJDJO-UHFFFAOYSA-N
MW277.41 g/mol
LogP4.10
Rot. Bonds9

About 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid

4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid (PubChem CID 65058820) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
PubChem CID65058820
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
SMILESCCCC(c1ccccc1)N(CCCC(=O)O)C(C)C
InChIInChI=1S/C17H27NO2/c1-4-9-16(15-10-6-5-7-11-15)18(14(2)3)13-8-12-17(19)20/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3,(H,19,20)
InChIKeyUBCVDKREVGJDJO-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[ethyl(1-phenylbutyl)amino]butanoic acid
CID 65061148
4-[methyl(2-phenylpentanoyl)amino]butanoic acid
CID 119172838
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058636
4-[propan-2-yl(1-pyridin-3-ylethyl)amino]butanoic acid
CID 65058589
4-[2-phenylpropyl(propan-2-yl)amino]butanoic acid
CID 65058347
4-[N-(2-methylpentyl)anilino]butanoic acid
CID 62265556
4-[4-(4-hydroxyphenyl)butan-2-yl-propan-2-ylamino]butanoic acid
CID 65058434
cumene;octanoic acid
CID 174815768
3-[1-phenylpropyl(propyl)amino]propanoic acid
CID 119135012
11-phenyloctadecanoic acid
CID 101320092
6-phenyloctadecanoic acid
CID 56981512
4-[N-(2-aminopentanoyl)anilino]butanoic acid
CID 61162052

Frequently Asked Questions

What is the IUPAC name of 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid (CID 65058820) is 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid is CCCC(c1ccccc1)N(CCCC(=O)O)C(C)C.
What is the InChIKey of 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid?
The InChIKey is UBCVDKREVGJDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-4-9-16(15-10-6-5-7-11-15)18(14(2)3)13-8-12-17(19)20/h5-7,10-11,14,16H,4,8-9,12-13H2,1-3H3,(H,19,20).
What are the key properties of 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid?
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid has a molecular weight of 277.41 g/mol, XLogP of 4.10, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 65058820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).