3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid

C15H20FNO2 — CID 55148436

IUPAC3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
SMILESCC(C)N(Cc1cc(C(=O)O)ccc1F)CC1CC1
InChIInChI=1S/C15H20FNO2/c1-10(2)17(8-11-3-4-11)9-13-7-12(15(18)19)5-6-14(13)16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOWCDSJYWOCJWRM-UHFFFAOYSA-N
MW265.33 g/mol
LogP3.14
Rot. Bonds6

About 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid

3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid (PubChem CID 55148436) has the molecular formula C15H20FNO2 and a molecular weight of 265.33 g/mol. Its IUPAC name is 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
PubChem CID55148436
Molecular FormulaC15H20FNO2
Molecular Weight265.33 g/mol
Exact Mass265.15
IUPAC Name3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid
SMILESCC(C)N(Cc1cc(C(=O)O)ccc1F)CC1CC1
InChIInChI=1S/C15H20FNO2/c1-10(2)17(8-11-3-4-11)9-13-7-12(15(18)19)5-6-14(13)16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,19)
InChIKeyOWCDSJYWOCJWRM-UHFFFAOYSA-N
XLogP3.14
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.33
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(2-amino-2-oxoethyl)-propan-2-ylamino]methyl]-4-fluorobenzoic acid
CID 107452238
4-fluoro-3-[[2-methoxyethyl(propan-2-yl)amino]methyl]benzoic acid
CID 82965404
[5-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-2-fluorophenyl]boronic acid
CID 55000677
4-[[cyclopropylmethyl(propan-2-yl)carbamoyl]amino]-3-fluorobenzoic acid
CID 63190120
4-fluoro-3-(2-methylpropyl)benzoic acid
CID 107957211
3-(2-cyclopropylethoxymethyl)-4-fluorobenzoic acid
CID 106199330
4-fluoro-3-[[methyl(4-methylpentan-2-yl)amino]methyl]benzoic acid
CID 63074023
3-[[[(1R)-1-cyclopentylethyl]amino]methyl]-4-fluorobenzoic acid
CID 107453171
3-[(butan-2-ylamino)methyl]-4-fluorobenzoic acid
CID 107452341
3-[[4-(dimethylamino)piperidin-1-yl]methyl]-4-fluorobenzoic acid
CID 63068446
4-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-3-fluorobenzonitrile
CID 54948852
3-amino-4-[cyclopropylmethyl(propan-2-yl)amino]benzoic acid
CID 55000222

Frequently Asked Questions

What is the IUPAC name of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid?
The IUPAC name of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid (CID 55148436) is 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid?
The canonical SMILES for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid is CC(C)N(Cc1cc(C(=O)O)ccc1F)CC1CC1.
What is the InChIKey of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid?
The InChIKey is OWCDSJYWOCJWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20FNO2/c1-10(2)17(8-11-3-4-11)9-13-7-12(15(18)19)5-6-14(13)16/h5-7,10-11H,3-4,8-9H2,1-2H3,(H,18,19).
What are the key properties of 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid?
3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid has a molecular weight of 265.33 g/mol, XLogP of 3.14, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[cyclopropylmethyl(propan-2-yl)amino]methyl]-4-fluorobenzoic acid is sourced from PubChem (CID 55148436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).