4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one

C18H19NO3 — CID 8920388

IUPAC4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)c3ccco3)c2cc1C
InChIInChI=1S/C18H19NO3/c1-11-7-15-14(9-18(20)22-17(15)8-12(11)2)10-19-13(3)16-5-4-6-21-16/h4-9,13,19H,10H2,1-3H3/t13-/m0/s1
InChIKeyIMMXCWWJDWXGCT-ZDUSSCGKSA-N
MW297.35 g/mol
LogP3.85
Rot. Bonds4

About 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one

4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one (PubChem CID 8920388) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
PubChem CID8920388
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Name4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
SMILESCc1cc2oc(=O)cc(CN[C@@H](C)c3ccco3)c2cc1C
InChIInChI=1S/C18H19NO3/c1-11-7-15-14(9-18(20)22-17(15)8-12(11)2)10-19-13(3)16-5-4-6-21-16/h4-9,13,19H,10H2,1-3H3/t13-/m0/s1
InChIKeyIMMXCWWJDWXGCT-ZDUSSCGKSA-N
XLogP3.85
TPSA55.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 8919735
4-[[1-(3-bromo-4-methoxyphenyl)ethylamino]methyl]-6,7-dimethylchromen-2-one
CID 84897970
4-[[[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 9377230
N-[(2,5-dimethylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 60664695
6,7-dimethyl-4-[[[(2S)-2-phenylpropyl]amino]methyl]chromen-2-one
CID 9264108
6,7-dimethyl-4-[[(4-methylphenyl)methylamino]methyl]chromen-2-one
CID 9256676
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
6-chloro-4-[[1-(4-fluorophenyl)ethylamino]methyl]-7-methylchromen-2-one
CID 4806215
4-[[[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 98443265
N-[(4-fluoro-2-methylphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 62135238
(1R)-N-[(2,5-difluorophenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81402970

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one (CID 8920388) is 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one is Cc1cc2oc(=O)cc(CN[C@@H](C)c3ccco3)c2cc1C.
What is the InChIKey of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
The InChIKey is IMMXCWWJDWXGCT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NO3/c1-11-7-15-14(9-18(20)22-17(15)8-12(11)2)10-19-13(3)16-5-4-6-21-16/h4-9,13,19H,10H2,1-3H3/t13-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one?
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one has a molecular weight of 297.35 g/mol, XLogP of 3.85, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one is sourced from PubChem (CID 8920388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).