2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline

C16H19ClN2O — CID 82895611

IUPAC2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
SMILESCOc1cc(C)nc(CNc2ccccc2C(C)Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-11-8-14(20-3)9-13(19-11)10-18-16-7-5-4-6-15(16)12(2)17/h4-9,12,18H,10H2,1-3H3
InChIKeyMJXPGDAGGAGKKQ-UHFFFAOYSA-N
MW290.79 g/mol
LogP4.31
Rot. Bonds5

About 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline

2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline (PubChem CID 82895611) has the molecular formula C16H19ClN2O and a molecular weight of 290.79 g/mol. Its IUPAC name is 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
PubChem CID82895611
Molecular FormulaC16H19ClN2O
Molecular Weight290.79 g/mol
Exact Mass290.12
IUPAC Name2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline
SMILESCOc1cc(C)nc(CNc2ccccc2C(C)Cl)c1
InChIInChI=1S/C16H19ClN2O/c1-11-8-14(20-3)9-13(19-11)10-18-16-7-5-4-6-15(16)12(2)17/h4-9,12,18H,10H2,1-3H3
InChIKeyMJXPGDAGGAGKKQ-UHFFFAOYSA-N
XLogP4.31
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.79
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline?
The IUPAC name of 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline (CID 82895611) is 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline?
The canonical SMILES for 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline is COc1cc(C)nc(CNc2ccccc2C(C)Cl)c1.
What is the InChIKey of 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline?
The InChIKey is MJXPGDAGGAGKKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClN2O/c1-11-8-14(20-3)9-13(19-11)10-18-16-7-5-4-6-15(16)12(2)17/h4-9,12,18H,10H2,1-3H3.
What are the key properties of 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline?
2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline has a molecular weight of 290.79 g/mol, XLogP of 4.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-chloroethyl)-N-[(4-methoxy-6-methyl-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 82895611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).