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

C17H17NO4 — CID 8919735

IUPAC4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H](C)c3ccco3)cc(=O)oc2c1
InChIInChI=1S/C17H17NO4/c1-11(15-4-3-7-21-15)18-10-12-8-17(19)22-16-9-13(20-2)5-6-14(12)16/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyYYHLXHBDWMMSGC-NSHDSACASA-N
MW299.33 g/mol
LogP3.25
Rot. Bonds5

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

4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one (PubChem CID 8919735) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one.

Molecular Properties

Compound Name4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
PubChem CID8919735
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one
SMILESCOc1ccc2c(CN[C@@H](C)c3ccco3)cc(=O)oc2c1
InChIInChI=1S/C17H17NO4/c1-11(15-4-3-7-21-15)18-10-12-8-17(19)22-16-9-13(20-2)5-6-14(12)16/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1
InChIKeyYYHLXHBDWMMSGC-NSHDSACASA-N
XLogP3.25
TPSA64.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-6,7-dimethylchromen-2-one
CID 8920388
4-[[[(1R)-1-(furan-2-yl)ethyl]amino]methyl]-7-methyl-6-propan-2-ylchromen-2-one
CID 8919865
4-[[[(1S)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368836
4-[[[(1R)-1-(2,4-difluorophenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 9368842
N-[(2,5-dimethoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 43400255
4-[(tert-butylamino)methyl]-7-methoxychromen-2-one
CID 27149617
N-[(1S)-1-(furan-2-yl)ethyl]-2-(6-methoxy-1-benzofuran-3-yl)acetamide
CID 40790081
(1R)-N-[(2-bromo-5-methoxyphenyl)methyl]-1-(furan-2-yl)ethanamine
CID 81400902
2-(7-methoxy-2-oxochromen-4-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 41180448
4-[[[(1S)-1,2-bis(4-methoxyphenyl)ethyl]amino]methyl]-7-methoxychromen-2-one
CID 31429535
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
(1S)-1-(furan-2-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 81402590

Frequently Asked Questions

What is the IUPAC name of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The IUPAC name of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one (CID 8919735) is 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one.
What is the SMILES notation for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The canonical SMILES for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one is COc1ccc2c(CN[C@@H](C)c3ccco3)cc(=O)oc2c1.
What is the InChIKey of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one?
The InChIKey is YYHLXHBDWMMSGC-NSHDSACASA-N. The full InChI is InChI=1S/C17H17NO4/c1-11(15-4-3-7-21-15)18-10-12-8-17(19)22-16-9-13(20-2)5-6-14(12)16/h3-9,11,18H,10H2,1-2H3/t11-/m0/s1.
What are the key properties of 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one?
4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one has a molecular weight of 299.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]-7-methoxychromen-2-one is sourced from PubChem (CID 8919735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).