2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde

C14H14ClNO2 — CID 114064075

IUPAC2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
SMILESCc1occc1CN(C)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c1-10-11(5-6-18-10)8-16(2)13-4-3-12(9-17)14(15)7-13/h3-7,9H,8H2,1-2H3
InChIKeyZMGNKQRZZSVASU-UHFFFAOYSA-N
MW263.72 g/mol
LogP3.69
Rot. Bonds4

About 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde

2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde (PubChem CID 114064075) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde.

Molecular Properties

Compound Name2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
PubChem CID114064075
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde
SMILESCc1occc1CN(C)c1ccc(C=O)c(Cl)c1
InChIInChI=1S/C14H14ClNO2/c1-10-11(5-6-18-10)8-16(2)13-4-3-12(9-17)14(15)7-13/h3-7,9H,8H2,1-2H3
InChIKeyZMGNKQRZZSVASU-UHFFFAOYSA-N
XLogP3.69
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde?
The IUPAC name of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde (CID 114064075) is 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde.
What is the SMILES notation for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde?
The canonical SMILES for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde is Cc1occc1CN(C)c1ccc(C=O)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde?
The InChIKey is ZMGNKQRZZSVASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClNO2/c1-10-11(5-6-18-10)8-16(2)13-4-3-12(9-17)14(15)7-13/h3-7,9H,8H2,1-2H3.
What are the key properties of 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde?
2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde has a molecular weight of 263.72 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[methyl-[(2-methylfuran-3-yl)methyl]amino]benzaldehyde is sourced from PubChem (CID 114064075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).