methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate

C19H25NO3 — CID 4724301

IUPACmethyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
SMILESCCCCCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1
InChIInChI=1S/C19H25NO3/c1-3-4-5-6-13-20-14-17-11-12-18(23-17)15-7-9-16(10-8-15)19(21)22-2/h7-12,20H,3-6,13-14H2,1-2H3
InChIKeyMQAMIMGFJYJKMW-UHFFFAOYSA-N
MW315.41 g/mol
LogP4.40
Rot. Bonds9

About methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate

methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate (PubChem CID 4724301) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
PubChem CID4724301
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Namemethyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate
SMILESCCCCCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1
InChIInChI=1S/C19H25NO3/c1-3-4-5-6-13-20-14-17-11-12-18(23-17)15-7-9-16(10-8-15)19(21)22-2/h7-12,20H,3-6,13-14H2,1-2H3
InChIKeyMQAMIMGFJYJKMW-UHFFFAOYSA-N
XLogP4.40
TPSA51.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-[5-[(2-hydroxyethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332782
methyl 4-[5-[(2-methoxyethylamino)methyl]furan-2-yl]benzoate;dihydrochloride
CID 17332913
methyl 4-[5-[[[(2S)-2-hydroxypropyl]amino]methyl]furan-2-yl]benzoate
CID 8636670
N-[[5-(4-fluorophenyl)furan-2-yl]methyl]heptan-1-amine
CID 4723512
N-[[5-(4-bromophenyl)furan-2-yl]methyl]pentan-1-amine
CID 4723764
methyl 4-[5-[[(2-chlorophenyl)methylamino]methyl]furan-2-yl]benzoate
CID 4724267
methyl 4-[5-[(pyridin-4-ylmethylamino)methyl]furan-2-yl]benzoate;hydrochloride
CID 17332875
methyl 4-[5-[[(4-methoxyphenyl)methylamino]methyl]furan-2-yl]benzoate;hydrochloride
CID 17332933
ethyl 4-[5-[[2-(2-hydroxypropylamino)ethylamino]methyl]furan-2-yl]benzoate;dihydrochloride
CID 17331156
4-[5-[[3-(methylamino)propylamino]methyl]furan-2-yl]benzoic acid
CID 17056120
N-[[5-(4-bromophenyl)furan-2-yl]methyl]butan-1-amine
CID 4723752
N-[[5-(3-chloro-4-methoxyphenyl)furan-2-yl]methyl]pentan-1-amine
CID 4724475

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate?
The IUPAC name of methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate (CID 4724301) is methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate is CCCCCCNCc1ccc(-c2ccc(C(=O)OC)cc2)o1.
What is the InChIKey of methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate?
The InChIKey is MQAMIMGFJYJKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-3-4-5-6-13-20-14-17-11-12-18(23-17)15-7-9-16(10-8-15)19(21)22-2/h7-12,20H,3-6,13-14H2,1-2H3.
What are the key properties of methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate?
methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate has a molecular weight of 315.41 g/mol, XLogP of 4.40, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-[(hexylamino)methyl]furan-2-yl]benzoate is sourced from PubChem (CID 4724301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).