4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline

C14H22ClNO — CID 82951076

IUPAC4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
SMILESCOCCN(c1ccc(CCl)c(C)c1)C(C)C
InChIInChI=1S/C14H22ClNO/c1-11(2)16(7-8-17-4)14-6-5-13(10-15)12(3)9-14/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyZHJMMHHBSJNOCX-UHFFFAOYSA-N
MW255.79 g/mol
LogP3.60
Rot. Bonds6

About 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline

4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline (PubChem CID 82951076) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline.

Molecular Properties

Compound Name4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
PubChem CID82951076
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline
SMILESCOCCN(c1ccc(CCl)c(C)c1)C(C)C
InChIInChI=1S/C14H22ClNO/c1-11(2)16(7-8-17-4)14-6-5-13(10-15)12(3)9-14/h5-6,9,11H,7-8,10H2,1-4H3
InChIKeyZHJMMHHBSJNOCX-UHFFFAOYSA-N
XLogP3.60
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline?
The IUPAC name of 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline (CID 82951076) is 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline.
What is the SMILES notation for 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline?
The canonical SMILES for 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline is COCCN(c1ccc(CCl)c(C)c1)C(C)C.
What is the InChIKey of 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline?
The InChIKey is ZHJMMHHBSJNOCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-11(2)16(7-8-17-4)14-6-5-13(10-15)12(3)9-14/h5-6,9,11H,7-8,10H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline?
4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline has a molecular weight of 255.79 g/mol, XLogP of 3.60, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-(2-methoxyethyl)-3-methyl-N-propan-2-ylaniline is sourced from PubChem (CID 82951076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).