4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline

C17H21ClN2O — CID 65024346

IUPAC4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
SMILESCOc1c(C)cnc(CNc2ccc(CCCl)cc2)c1C
InChIInChI=1S/C17H21ClN2O/c1-12-10-20-16(13(2)17(12)21-3)11-19-15-6-4-14(5-7-15)8-9-18/h4-7,10,19H,8-9,11H2,1-3H3
InChIKeyCUXGWYFZLLZCLY-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.10
Rot. Bonds6

About 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline

4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline (PubChem CID 65024346) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline.

Molecular Properties

Compound Name4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
PubChem CID65024346
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
SMILESCOc1c(C)cnc(CNc2ccc(CCCl)cc2)c1C
InChIInChI=1S/C17H21ClN2O/c1-12-10-20-16(13(2)17(12)21-3)11-19-15-6-4-14(5-7-15)8-9-18/h4-7,10,19H,8-9,11H2,1-3H3
InChIKeyCUXGWYFZLLZCLY-UHFFFAOYSA-N
XLogP4.10
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methylamino]phenyl]acetamide
CID 43825822
3-chloro-4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 83108940
3-ethyl-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28584402
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-(4-methoxyphenyl)ethanamine
CID 43826046
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-3-methylsulfanylaniline
CID 28568369
N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-1-(6-methyl-3-pyridinyl)methanamine
CID 62996931
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]butan-2-amine
CID 83188547
2-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-5-methylaniline
CID 107634838
1-[3-(chloromethyl)phenyl]-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]methanamine
CID 65024867
4-chloro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylbutan-1-amine
CID 66089924
4-fluoro-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]-2-methylaniline
CID 28584179
2,4,6-tribromo-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline
CID 28992033

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The IUPAC name of 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline (CID 65024346) is 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline.
What is the SMILES notation for 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The canonical SMILES for 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline is COc1c(C)cnc(CNc2ccc(CCCl)cc2)c1C.
What is the InChIKey of 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
The InChIKey is CUXGWYFZLLZCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12-10-20-16(13(2)17(12)21-3)11-19-15-6-4-14(5-7-15)8-9-18/h4-7,10,19H,8-9,11H2,1-3H3.
What are the key properties of 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline?
4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline has a molecular weight of 304.82 g/mol, XLogP of 4.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)-N-[(4-methoxy-3,5-dimethyl-2-pyridinyl)methyl]aniline is sourced from PubChem (CID 65024346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).