5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid

C15H16ClNO3 — CID 104608253

IUPAC5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)co1)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-2-14(10-4-3-5-12(16)6-10)17-8-13-7-11(9-20-13)15(18)19/h3-7,9,14,17H,2,8H2,1H3,(H,18,19)
InChIKeyAPDDHDNSRFJALD-UHFFFAOYSA-N
MW293.75 g/mol
LogP3.87
Rot. Bonds6

About 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid

5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid (PubChem CID 104608253) has the molecular formula C15H16ClNO3 and a molecular weight of 293.75 g/mol. Its IUPAC name is 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
PubChem CID104608253
Molecular FormulaC15H16ClNO3
Molecular Weight293.75 g/mol
Exact Mass293.08
IUPAC Name5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid
SMILESCCC(NCc1cc(C(=O)O)co1)c1cccc(Cl)c1
InChIInChI=1S/C15H16ClNO3/c1-2-14(10-4-3-5-12(16)6-10)17-8-13-7-11(9-20-13)15(18)19/h3-7,9,14,17H,2,8H2,1H3,(H,18,19)
InChIKeyAPDDHDNSRFJALD-UHFFFAOYSA-N
XLogP3.87
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.75
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

4-[1-(3-chlorophenyl)propylamino]benzoic acid
CID 43321653
[4-[[1-(3-chlorophenyl)propylamino]methyl]phenyl]methanol
CID 103947369
4-[1-(3-chlorophenyl)propylamino]-3-methylbenzoic acid
CID 43736124
1-(3-chlorophenyl)-N-[(2-methylpyrazol-3-yl)methyl]propan-1-amine
CID 43674084
1-(3-chlorophenyl)-N-[(4,5-dibromothiophen-2-yl)methyl]propan-1-amine
CID 102831822
2-[1-(3-chlorophenyl)propylamino]-N-phenylacetamide
CID 112841756
5-[(1-phenylpropan-2-ylamino)methyl]furan-3-carboxylic acid
CID 104608921
2-chloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 115904752
1-(3-chlorophenyl)-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]propan-1-amine
CID 103717175
N-[1-(3-chlorophenyl)propyl]furan-3-carboxamide
CID 75871852
5-[[[(1R)-1-pyridin-4-ylethyl]amino]methyl]furan-3-carboxylic acid
CID 113432548
2,4-dichloro-6-[[1-(3-chlorophenyl)propylamino]methyl]phenol
CID 43674065

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid?
The IUPAC name of 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid (CID 104608253) is 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid.
What is the SMILES notation for 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid?
The canonical SMILES for 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid is CCC(NCc1cc(C(=O)O)co1)c1cccc(Cl)c1.
What is the InChIKey of 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid?
The InChIKey is APDDHDNSRFJALD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO3/c1-2-14(10-4-3-5-12(16)6-10)17-8-13-7-11(9-20-13)15(18)19/h3-7,9,14,17H,2,8H2,1H3,(H,18,19).
What are the key properties of 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid?
5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid has a molecular weight of 293.75 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(3-chlorophenyl)propylamino]methyl]furan-3-carboxylic acid is sourced from PubChem (CID 104608253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).