2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid

C16H25NO2 — CID 103267076

IUPAC2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
SMILESCCC(CC)CNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-13(5-2)10-17-11-14-6-8-15(9-7-14)12(3)16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeySSHRYUBLSAOVNE-UHFFFAOYSA-N
MW263.38 g/mol
LogP3.40
Rot. Bonds8

About 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid

2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid (PubChem CID 103267076) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
PubChem CID103267076
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Name2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid
SMILESCCC(CC)CNCc1ccc(C(C)C(=O)O)cc1
InChIInChI=1S/C16H25NO2/c1-4-13(5-2)10-17-11-14-6-8-15(9-7-14)12(3)16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19)
InChIKeySSHRYUBLSAOVNE-UHFFFAOYSA-N
XLogP3.40
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

2-[4-[[(3,3-difluoro-2-hydroxypropyl)amino]methyl]phenyl]propanoic acid
CID 114093868
2-[4-[[(4-bromophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234963
2-[4-[[(4-fluorophenyl)methylamino]methyl]phenyl]propanoic acid
CID 103234637
2-[4-[(prop-2-ynylamino)methyl]phenyl]propanoic acid
CID 103230587
2-[4-[(3-hydroxypropylamino)methyl]phenyl]propanoic acid
CID 103238223
2-[4-[(3,3,3-trifluoropropylamino)methyl]phenyl]propanoic acid
CID 103250367
2-[4-[[(2-hydroxy-2-methylpentyl)amino]methyl]phenyl]propanoic acid
CID 106294598
2-[4-(2-ethylbutoxymethyl)phenyl]propanoic acid
CID 114208234
2-[4-[(pent-3-ynylamino)methyl]phenyl]propanoic acid
CID 103266589
2-[4-[(2-carbamoyloxyethylamino)methyl]phenyl]propanoic acid
CID 103262203
2-[4-[[(2,3-dihydroxy-2-methylpropyl)amino]methyl]phenyl]propanoic acid
CID 103256025
2-[4-(ethylaminomethyl)phenyl]propanoic acid;morpholine
CID 174641884

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid?
The IUPAC name of 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid (CID 103267076) is 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid?
The canonical SMILES for 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid is CCC(CC)CNCc1ccc(C(C)C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid?
The InChIKey is SSHRYUBLSAOVNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO2/c1-4-13(5-2)10-17-11-14-6-8-15(9-7-14)12(3)16(18)19/h6-9,12-13,17H,4-5,10-11H2,1-3H3,(H,18,19).
What are the key properties of 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid?
2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid has a molecular weight of 263.38 g/mol, XLogP of 3.40, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-ethylbutylamino)methyl]phenyl]propanoic acid is sourced from PubChem (CID 103267076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).