4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid

C14H21NO3 — CID 17207100

IUPAC4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
SMILESCC(C)OCCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11(2)18-9-3-8-15-10-12-4-6-13(7-5-12)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyOXZMDMHTLPSNSW-UHFFFAOYSA-N
MW251.33 g/mol
LogP2.29
Rot. Bonds8

About 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid

4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid (PubChem CID 17207100) has the molecular formula C14H21NO3 and a molecular weight of 251.33 g/mol. Its IUPAC name is 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
PubChem CID17207100
Molecular FormulaC14H21NO3
Molecular Weight251.33 g/mol
Exact Mass251.15
IUPAC Name4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid
SMILESCC(C)OCCCNCc1ccc(C(=O)O)cc1
InChIInChI=1S/C14H21NO3/c1-11(2)18-9-3-8-15-10-12-4-6-13(7-5-12)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3,(H,16,17)
InChIKeyOXZMDMHTLPSNSW-UHFFFAOYSA-N
XLogP2.29
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[(3-ethoxypropylamino)methyl]benzoic acid;hydrochloride
CID 17157552
N-[(4-chlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine;hydrochloride
CID 17206435
N-tert-butyl-2-[4-[(3-propan-2-yloxypropylamino)methyl]phenoxy]acetamide
CID 17208957
4-[[3-(methylamino)propylamino]methyl]benzoic acid;dihydrochloride
CID 17159605
4-[[[methyl(2-propan-2-yloxyethyl)carbamoyl]amino]methyl]benzoic acid
CID 81038080
3-propan-2-yloxy-N-(pyridin-4-ylmethyl)propan-1-amine;hydrochloride
CID 17206477
4-[2-(4-propan-2-yloxybutanoylamino)ethyl]benzoic acid
CID 120684378
4-[[3-(2,3-dimethylphenoxy)propylamino]methyl]benzoic acid
CID 122033633
4-[[(4-ethoxy-4-oxobutyl)amino]methyl]benzoic acid
CID 64578353
4-[[2-(4-propan-2-ylphenyl)ethylamino]methyl]benzoic acid
CID 122030006
4-propan-2-yloxy-N-[(4-trimethylsilylphenyl)methyl]butan-1-amine
CID 106009810
4-[(4-phenylbutylamino)methyl]benzoic acid
CID 90095310

Frequently Asked Questions

What is the IUPAC name of 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid?
The IUPAC name of 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid (CID 17207100) is 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid.
What is the SMILES notation for 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid?
The canonical SMILES for 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid is CC(C)OCCCNCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid?
The InChIKey is OXZMDMHTLPSNSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO3/c1-11(2)18-9-3-8-15-10-12-4-6-13(7-5-12)14(16)17/h4-7,11,15H,3,8-10H2,1-2H3,(H,16,17).
What are the key properties of 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid?
4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid has a molecular weight of 251.33 g/mol, XLogP of 2.29, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-propan-2-yloxypropylamino)methyl]benzoic acid is sourced from PubChem (CID 17207100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).