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

C14H16ClNO3 — CID 43712372

IUPAC2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCOc1cc(Cl)c(NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C14H16ClNO3/c1-9-4-5-10(19-9)8-16-12-7-14(18-3)13(17-2)6-11(12)15/h4-7,16H,8H2,1-3H3
InChIKeyRBTMQGMLVOFYQU-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.87
Rot. Bonds5

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

2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline (PubChem CID 43712372) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
PubChem CID43712372
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline
SMILESCOc1cc(Cl)c(NCc2ccc(C)o2)cc1OC
InChIInChI=1S/C14H16ClNO3/c1-9-4-5-10(19-9)8-16-12-7-14(18-3)13(17-2)6-11(12)15/h4-7,16H,8H2,1-3H3
InChIKeyRBTMQGMLVOFYQU-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

1-(4-chloro-2,5-dimethoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3866456
N-[(5-chlorofuran-2-yl)methyl]-4,5-dimethoxy-2-methylaniline
CID 60780447
5-chloro-2-fluoro-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43438391
4-chloro-2-N-[(5-methylfuran-2-yl)methyl]benzene-1,2-diamine
CID 115468900
5-chloro-N-[(5-ethylfuran-2-yl)methyl]-2,4-dimethoxyaniline
CID 62344876
[5-[(4,5-dimethoxy-2-methylanilino)methyl]furan-2-yl]methanol
CID 64580358
2-chloro-N-[(5-fluoro-2-methylphenyl)methyl]-4,5-dimethoxyaniline
CID 103944246
2-methoxy-5-[(5-methylfuran-2-yl)methylamino]phenol
CID 43743697
3-fluoro-4-methoxy-N-[(5-methylfuran-2-yl)methyl]aniline
CID 43380614
1-(5-chloro-2-methoxyphenyl)-3-[(5-methylfuran-2-yl)methyl]thiourea
CID 3793426
5-chloro-N-[(5-methylfuran-2-yl)methyl]-2-propoxyaniline
CID 54864869
2-chloro-N-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4,5-dimethoxyaniline
CID 34068779

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The IUPAC name of 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline (CID 43712372) is 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline is COc1cc(Cl)c(NCc2ccc(C)o2)cc1OC.
What is the InChIKey of 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
The InChIKey is RBTMQGMLVOFYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-9-4-5-10(19-9)8-16-12-7-14(18-3)13(17-2)6-11(12)15/h4-7,16H,8H2,1-3H3.
What are the key properties of 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline?
2-chloro-4,5-dimethoxy-N-[(5-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 2-chloro-4,5-dimethoxy-N-[(5-methylfuran-2-yl)methyl]aniline is sourced from PubChem (CID 43712372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).