5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline

C14H16ClNO3 — CID 115742755

IUPAC5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2occc2C)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9-4-5-19-14(9)8-16-11-6-10(15)12(17-2)7-13(11)18-3/h4-7,16H,8H2,1-3H3
InChIKeyXBVYVBLZPOSBKQ-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.87
Rot. Bonds5

About 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline

5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline (PubChem CID 115742755) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
PubChem CID115742755
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
SMILESCOc1cc(OC)c(NCc2occc2C)cc1Cl
InChIInChI=1S/C14H16ClNO3/c1-9-4-5-19-14(9)8-16-11-6-10(15)12(17-2)7-13(11)18-3/h4-7,16H,8H2,1-3H3
InChIKeyXBVYVBLZPOSBKQ-UHFFFAOYSA-N
XLogP3.87
TPSA43.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

4-fluoro-2-methoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 113242989
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876
[4-[(5-chloro-2,4-dimethoxyanilino)methyl]phenyl]methanol
CID 110006437
2-bromo-5-methoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115877164
3,5-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline
CID 113242993
2-[(5-chloro-2,4-dimethoxyanilino)methyl]-4-methylphenol
CID 63323505
5-chloro-N-[(2-ethylpyrazol-3-yl)methyl]-2,4-dimethoxyaniline
CID 115761863
2-(5-chloro-2,4-dimethoxyanilino)-1-(furan-2-yl)ethanol
CID 60897326
1-[3-(3-chloro-4-methoxyphenyl)furan-2-yl]-N-methylmethanamine
CID 106888684
N-[4-[(5-chloro-2,4-dimethoxyphenyl)carbamothioylamino]phenyl]-3-methylfuran-2-carboxamide
CID 57073332
2,4-difluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115977103
2-ethoxy-4-fluoro-N-[(3-methylfuran-2-yl)methyl]aniline
CID 115777075

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline?
The IUPAC name of 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline (CID 115742755) is 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline?
The canonical SMILES for 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline is COc1cc(OC)c(NCc2occc2C)cc1Cl.
What is the InChIKey of 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline?
The InChIKey is XBVYVBLZPOSBKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-4-5-19-14(9)8-16-11-6-10(15)12(17-2)7-13(11)18-3/h4-7,16H,8H2,1-3H3.
What are the key properties of 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline?
5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline has a molecular weight of 281.74 g/mol, XLogP of 3.87, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,4-dimethoxy-N-[(3-methylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 115742755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).