4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid

C17H27NO2 — CID 65058636

IUPAC4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
SMILESCC(CCN(CCCC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(2)18(12-7-10-17(19)20)13-11-15(3)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,19,20)
InChIKeyYRGXTKLAEKKMEN-UHFFFAOYSA-N
MW277.41 g/mol
LogP3.76
Rot. Bonds9

About 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid

4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid (PubChem CID 65058636) has the molecular formula C17H27NO2 and a molecular weight of 277.41 g/mol. Its IUPAC name is 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
PubChem CID65058636
Molecular FormulaC17H27NO2
Molecular Weight277.41 g/mol
Exact Mass277.20
IUPAC Name4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid
SMILESCC(CCN(CCCC(=O)O)C(C)C)c1ccccc1
InChIInChI=1S/C17H27NO2/c1-14(2)18(12-7-10-17(19)20)13-11-15(3)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,19,20)
InChIKeyYRGXTKLAEKKMEN-UHFFFAOYSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-[2-phenylpropyl(propan-2-yl)amino]butanoic acid
CID 65058347
3-phenyl-N-(3-phenylbutyl)-N-propan-2-ylbutan-1-amine
CID 15365768
4-[2-phenoxyethyl(propan-2-yl)amino]butanoic acid
CID 55027827
4-[ethyl(propan-2-yl)amino]butanoic acid
CID 21027684
4-[1-phenylbutyl(propan-2-yl)amino]butanoic acid
CID 65058820
5-oxo-5-(3-phenylbutylamino)pentanoic acid
CID 62987506
6-oxo-6-(3-phenylbutylamino)hexanoic acid
CID 62987507
4-[(3-methyl-2-propan-2-ylbutyl)-propan-2-ylamino]butanoic acid
CID 114282079
4-[octyl(propan-2-yl)amino]butanoic acid
CID 60833622
4-[[methyl(phenyl)carbamoyl]-propan-2-ylamino]butanoic acid
CID 61186680
4-[propan-2-yl-[[2-(trifluoromethyl)phenyl]methyl]amino]butanoic acid
CID 60833320
4-[(2-methyl-1H-indol-3-yl)methyl-propan-2-ylamino]butanoic acid
CID 65058874

Frequently Asked Questions

What is the IUPAC name of 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid?
The IUPAC name of 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid (CID 65058636) is 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid.
What is the SMILES notation for 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid?
The canonical SMILES for 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid is CC(CCN(CCCC(=O)O)C(C)C)c1ccccc1.
What is the InChIKey of 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid?
The InChIKey is YRGXTKLAEKKMEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO2/c1-14(2)18(12-7-10-17(19)20)13-11-15(3)16-8-5-4-6-9-16/h4-6,8-9,14-15H,7,10-13H2,1-3H3,(H,19,20).
What are the key properties of 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid?
4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid has a molecular weight of 277.41 g/mol, XLogP of 3.76, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-phenylbutyl(propan-2-yl)amino]butanoic acid is sourced from PubChem (CID 65058636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).