5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid

C16H18ClNO3 — CID 63316509

IUPAC5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)C(NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-10(2)15(11-3-5-12(17)6-4-11)18-9-13-7-8-14(21-13)16(19)20/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)
InChIKeyPLXAPDUNWVLBAN-UHFFFAOYSA-N
MW307.78 g/mol
LogP4.12
Rot. Bonds6

About 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid

5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid (PubChem CID 63316509) has the molecular formula C16H18ClNO3 and a molecular weight of 307.78 g/mol. Its IUPAC name is 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
PubChem CID63316509
Molecular FormulaC16H18ClNO3
Molecular Weight307.78 g/mol
Exact Mass307.10
IUPAC Name5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid
SMILESCC(C)C(NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1
InChIInChI=1S/C16H18ClNO3/c1-10(2)15(11-3-5-12(17)6-4-11)18-9-13-7-8-14(21-13)16(19)20/h3-8,10,15,18H,9H2,1-2H3,(H,19,20)
InChIKeyPLXAPDUNWVLBAN-UHFFFAOYSA-N
XLogP4.12
TPSA62.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid with MolForge

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Related Compounds

5-[[1-(3,4-difluorophenyl)ethylamino]methyl]furan-2-carboxylic acid
CID 63316735
5-[(but-3-yn-2-ylamino)methyl]furan-2-carboxylic acid
CID 114414880
5-(benzenesulfonylmethyl)-N-[1-(4-chlorophenyl)-2-methylpropyl]furan-2-carboxamide
CID 46513558
N-[(4-chlorophenyl)methyl]-2-[[(1R)-2-methyl-1-phenylpropyl]amino]acetamide
CID 9131540
5-[[[2-(4-chlorophenyl)-2-methylpropanoyl]amino]methyl]furan-2-carboxylic acid
CID 119246277
5-[1-[[(1R)-1-(4-chlorophenyl)ethyl]amino]ethyl]furan-2-carboxylic acid
CID 103257201
5-[(4-propan-2-ylphenyl)sulfanylmethyl]furan-2-carboxylic acid
CID 22680377
5-[[[1-(cyclopropylamino)-1-oxopropan-2-yl]amino]methyl]furan-2-carboxylic acid
CID 113406745
5-[[[(1S)-1-(2-bromophenyl)ethyl]amino]methyl]furan-2-carboxylic acid
CID 81383105
5-[[[(1R)-1-pyridin-3-ylethyl]amino]methyl]furan-2-carboxylic acid
CID 81404845
5-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]furan-2-carboxylic acid
CID 119245936
5-[[[1-(4-ethylphenyl)-2-methylpropyl]amino]methyl]furan-2-carbonitrile
CID 115651624

Frequently Asked Questions

What is the IUPAC name of 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid (CID 63316509) is 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid is CC(C)C(NCc1ccc(C(=O)O)o1)c1ccc(Cl)cc1.
What is the InChIKey of 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid?
The InChIKey is PLXAPDUNWVLBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO3/c1-10(2)15(11-3-5-12(17)6-4-11)18-9-13-7-8-14(21-13)16(19)20/h3-8,10,15,18H,9H2,1-2H3,(H,19,20).
What are the key properties of 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid?
5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid has a molecular weight of 307.78 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[[1-(4-chlorophenyl)-2-methylpropyl]amino]methyl]furan-2-carboxylic acid is sourced from PubChem (CID 63316509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).