4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde

C11H14ClNO — CID 71336306

IUPAC4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N(C)CCCl
InChIInChI=1S/C11H14ClNO/c1-9-7-10(8-14)3-4-11(9)13(2)6-5-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyZYWZFJJQAMULIM-UHFFFAOYSA-N
MW211.69 g/mol
LogP2.48
Rot. Bonds4

About 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde

4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde (PubChem CID 71336306) has the molecular formula C11H14ClNO and a molecular weight of 211.69 g/mol. Its IUPAC name is 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
PubChem CID71336306
Molecular FormulaC11H14ClNO
Molecular Weight211.69 g/mol
Exact Mass211.08
IUPAC Name4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1N(C)CCCl
InChIInChI=1S/C11H14ClNO/c1-9-7-10(8-14)3-4-11(9)13(2)6-5-12/h3-4,7-8H,5-6H2,1-2H3
InChIKeyZYWZFJJQAMULIM-UHFFFAOYSA-N
XLogP2.48
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.69
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-formyl-N,2-dimethylanilino)-N,N-dimethylacetamide
CID 55039909
4-[1-hydroxypropan-2-yl(methyl)amino]-3-methylbenzaldehyde
CID 104552443
3-methyl-4-[methyl(4-methylpentan-2-yl)amino]benzaldehyde
CID 55040300
4-[2-hydroxyethyl(propyl)amino]-3-methylbenzaldehyde
CID 62121260
3-[(4-formyl-N,2-dimethylanilino)methyl]benzonitrile
CID 62971777
3-chloro-4-[methyl(2-methylsulfonylethyl)amino]benzaldehyde
CID 81144720
4-[3-(diethylamino)propyl-ethylamino]-3-methylbenzaldehyde
CID 102994596
2-(N-ethyl-4-formyl-2-methylanilino)-N-propan-2-ylacetamide
CID 62120917
4-[2-methoxyethyl(propan-2-yl)amino]-3-methylbenzaldehyde
CID 82951138
4-(N-ethyl-4-methylanilino)-3-methylbenzaldehyde
CID 63536813
4-[ethyl(2-methylpropyl)amino]-3-methylbenzaldehyde
CID 62122123
4-[1-cyclopropylethyl(methyl)amino]-3-methylbenzaldehyde
CID 62120911

Frequently Asked Questions

What is the IUPAC name of 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde?
The IUPAC name of 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde (CID 71336306) is 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde?
The canonical SMILES for 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1N(C)CCCl.
What is the InChIKey of 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde?
The InChIKey is ZYWZFJJQAMULIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClNO/c1-9-7-10(8-14)3-4-11(9)13(2)6-5-12/h3-4,7-8H,5-6H2,1-2H3.
What are the key properties of 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde?
4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde has a molecular weight of 211.69 g/mol, XLogP of 2.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-chloroethyl(methyl)amino]-3-methylbenzaldehyde is sourced from PubChem (CID 71336306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).