4-[3-[(benzylamino)methyl]phenyl]butanoic acid

C18H21NO2 — CID 70047814

IUPAC4-[3-[(benzylamino)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C18H21NO2/c20-18(21)11-5-9-15-8-4-10-17(12-15)14-19-13-16-6-2-1-3-7-16/h1-4,6-8,10,12,19H,5,9,11,13-14H2,(H,20,21)
InChIKeySDUUBWBIISJNGM-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.38
Rot. Bonds8

About 4-[3-[(benzylamino)methyl]phenyl]butanoic acid

4-[3-[(benzylamino)methyl]phenyl]butanoic acid (PubChem CID 70047814) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is 4-[3-[(benzylamino)methyl]phenyl]butanoic acid.

Molecular Properties

Compound Name4-[3-[(benzylamino)methyl]phenyl]butanoic acid
PubChem CID70047814
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name4-[3-[(benzylamino)methyl]phenyl]butanoic acid
SMILESO=C(O)CCCc1cccc(CNCc2ccccc2)c1
InChIInChI=1S/C18H21NO2/c20-18(21)11-5-9-15-8-4-10-17(12-15)14-19-13-16-6-2-1-3-7-16/h1-4,6-8,10,12,19H,5,9,11,13-14H2,(H,20,21)
InChIKeySDUUBWBIISJNGM-UHFFFAOYSA-N
XLogP3.38
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[3-(hydroxymethyl)phenyl]butanoic acid
CID 123133673
4-[[3-(hydroxymethyl)phenyl]methylamino]butanoic acid
CID 107230565
3-[3-[(1-benzofuran-2-ylmethylamino)methyl]phenyl]propanoic acid
CID 18376227
4-(3-aminophenyl)butanoic acid;hydrochloride
CID 11715486
7-[3-(hydroxymethyl)phenyl]heptanoic acid
CID 174451541
4-[(3-bromophenyl)methylamino]butanoic acid
CID 18072613
4-[(3-phenoxyphenyl)methylamino]butanoic acid
CID 60782758
15-phenylpentadecanoic acid
CID 2737151
4-(3-cyclopentylphenyl)butanoic acid
CID 117336755
3-[4-[[3-[3-(benzylamino)propyl]phenoxy]methyl]phenyl]propanoic acid
CID 143684288
5-(benzylamino)-4-oxopentanoic acid
CID 141297072
6-(benzylamino)-6-oxohexanoic acid
CID 43529432

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(benzylamino)methyl]phenyl]butanoic acid?
The IUPAC name of 4-[3-[(benzylamino)methyl]phenyl]butanoic acid (CID 70047814) is 4-[3-[(benzylamino)methyl]phenyl]butanoic acid.
What is the SMILES notation for 4-[3-[(benzylamino)methyl]phenyl]butanoic acid?
The canonical SMILES for 4-[3-[(benzylamino)methyl]phenyl]butanoic acid is O=C(O)CCCc1cccc(CNCc2ccccc2)c1.
What is the InChIKey of 4-[3-[(benzylamino)methyl]phenyl]butanoic acid?
The InChIKey is SDUUBWBIISJNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c20-18(21)11-5-9-15-8-4-10-17(12-15)14-19-13-16-6-2-1-3-7-16/h1-4,6-8,10,12,19H,5,9,11,13-14H2,(H,20,21).
What are the key properties of 4-[3-[(benzylamino)methyl]phenyl]butanoic acid?
4-[3-[(benzylamino)methyl]phenyl]butanoic acid has a molecular weight of 283.37 g/mol, XLogP of 3.38, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(benzylamino)methyl]phenyl]butanoic acid is sourced from PubChem (CID 70047814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).