4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid

C19H23NO4 — CID 120509415

IUPAC4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
SMILESCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1OC(C)C
InChIInChI=1S/C19H23NO4/c1-13(2)24-18-16(5-4-6-17(18)23-3)12-20-11-14-7-9-15(10-8-14)19(21)22/h4-10,13,20H,11-12H2,1-3H3,(H,21,22)
InChIKeyDESSCIZANISJPB-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.47
Rot. Bonds8

About 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid

4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid (PubChem CID 120509415) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
PubChem CID120509415
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Name4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid
SMILESCOc1cccc(CNCc2ccc(C(=O)O)cc2)c1OC(C)C
InChIInChI=1S/C19H23NO4/c1-13(2)24-18-16(5-4-6-17(18)23-3)12-20-11-14-7-9-15(10-8-14)19(21)22/h4-10,13,20H,11-12H2,1-3H3,(H,21,22)
InChIKeyDESSCIZANISJPB-UHFFFAOYSA-N
XLogP3.47
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid with MolForge

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Related Compounds

N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 39422668
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]-2-methylpropan-1-amine
CID 39355527
N-[(2-ethoxy-3-methoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54848630
1-(1,3-benzodioxol-5-yl)-N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]methanamine;hydrochloride
CID 47008068
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]propan-1-amine
CID 43388382
4-[[[2-[(2-chloro-4-fluorophenyl)methoxy]-3-methoxyphenyl]methylamino]methyl]benzoic acid;hydrochloride
CID 17056771
N-[(2,3-dimethoxyphenyl)methyl]-1-phenylmethanamine
CID 769797
N-[(3-methoxy-2-propan-2-yloxyphenyl)methyl]butan-1-amine
CID 39355523
N-[(2-hexoxy-3-methoxyphenyl)methyl]-1-(4-propan-2-yloxyphenyl)methanamine
CID 54848693
4-[[(5-chloro-2-methoxyphenyl)methylamino]methyl]benzoic acid
CID 4723343
4-[[(2-methylphenyl)methylamino]methyl]benzoic acid
CID 3471032
2-acetamido-3-(3-methoxy-2-propan-2-yloxyphenyl)propanoic acid
CID 54846837

Frequently Asked Questions

What is the IUPAC name of 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid?
The IUPAC name of 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid (CID 120509415) is 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid?
The canonical SMILES for 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid is COc1cccc(CNCc2ccc(C(=O)O)cc2)c1OC(C)C.
What is the InChIKey of 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid?
The InChIKey is DESSCIZANISJPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-13(2)24-18-16(5-4-6-17(18)23-3)12-20-11-14-7-9-15(10-8-14)19(21)22/h4-10,13,20H,11-12H2,1-3H3,(H,21,22).
What are the key properties of 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid?
4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid has a molecular weight of 329.40 g/mol, XLogP of 3.47, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3-methoxy-2-propan-2-yloxyphenyl)methylamino]methyl]benzoic acid is sourced from PubChem (CID 120509415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).