4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid

C16H17NO3 — CID 62120263

IUPAC4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(Cc1ccco1)C1CC1
InChIInChI=1S/C16H17NO3/c1-11-9-12(16(18)19)4-7-15(11)17(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19)
InChIKeyKIGALEBBWMUULF-UHFFFAOYSA-N
MW271.32 g/mol
LogP3.46
Rot. Bonds5

About 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid

4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid (PubChem CID 62120263) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid.

Molecular Properties

Compound Name4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
PubChem CID62120263
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid
SMILESCc1cc(C(=O)O)ccc1N(Cc1ccco1)C1CC1
InChIInChI=1S/C16H17NO3/c1-11-9-12(16(18)19)4-7-15(11)17(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19)
InChIKeyKIGALEBBWMUULF-UHFFFAOYSA-N
XLogP3.46
TPSA53.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylphenyl]methanol
CID 62122235
2-[cyclopropyl(furan-2-ylmethyl)amino]-5-methylbenzonitrile
CID 107927277
2-bromo-6-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 114888165
4-[cyclobutyl(2-hydroxyethyl)amino]-3-methylbenzoic acid
CID 102863218
3-amino-4-[ethyl(furan-2-ylmethyl)amino]benzoic acid
CID 61421271
2-chloro-4-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 62946093
4-N-cyclopropyl-4-N-(furan-2-ylmethyl)-2-methylbenzene-1,4-diamine
CID 55003816
2-(aminomethyl)-N-cyclopropyl-N-(furan-2-ylmethyl)-4-methylaniline
CID 107926140
3-amino-2-[cyclopropyl(furan-2-ylmethyl)amino]benzoic acid
CID 115934626
4-[cyclopropyl(furan-2-ylmethyl)amino]-2-methylbenzaldehyde
CID 55038382
N-cyclopropyl-N-(furan-2-ylmethyl)-3-methylbenzamide
CID 47022969
3-(aminomethyl)-N-cyclopropyl-N-(furan-2-ylmethyl)-2,6-dimethylpyridin-4-amine
CID 81050858

Frequently Asked Questions

What is the IUPAC name of 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid?
The IUPAC name of 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid (CID 62120263) is 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid.
What is the SMILES notation for 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid?
The canonical SMILES for 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1N(Cc1ccco1)C1CC1.
What is the InChIKey of 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid?
The InChIKey is KIGALEBBWMUULF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO3/c1-11-9-12(16(18)19)4-7-15(11)17(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,13H,5-6,10H2,1H3,(H,18,19).
What are the key properties of 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid?
4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid has a molecular weight of 271.32 g/mol, XLogP of 3.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[cyclopropyl(furan-2-ylmethyl)amino]-3-methylbenzoic acid is sourced from PubChem (CID 62120263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).