N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline

C11H16ClNO — CID 115214578

IUPACN-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
SMILESCOc1cc(C)c(C)cc1NCCCl
InChIInChI=1S/C11H16ClNO/c1-8-6-10(13-5-4-12)11(14-3)7-9(8)2/h6-7,13H,4-5H2,1-3H3
InChIKeyYSQGFTNOGWZRIL-UHFFFAOYSA-N
MW213.71 g/mol
LogP2.96
Rot. Bonds4

About N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline

N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline (PubChem CID 115214578) has the molecular formula C11H16ClNO and a molecular weight of 213.71 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
PubChem CID115214578
Molecular FormulaC11H16ClNO
Molecular Weight213.71 g/mol
Exact Mass213.09
IUPAC NameN-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline
SMILESCOc1cc(C)c(C)cc1NCCCl
InChIInChI=1S/C11H16ClNO/c1-8-6-10(13-5-4-12)11(14-3)7-9(8)2/h6-7,13H,4-5H2,1-3H3
InChIKeyYSQGFTNOGWZRIL-UHFFFAOYSA-N
XLogP2.96
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.71
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(2-chloroethyl)-2-methoxyaniline
CID 121473214
2,5-dichloro-N-(2-chloroethyl)-4-methoxyaniline
CID 115214609
N-(2-chloroethyl)-5-ethyl-2-methoxyaniline
CID 115214591
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 115215127
N-(2-chloroethyl)-2-methoxy-4,6-dimethylaniline
CID 115214635
2-(2-methoxy-4,5-dimethylanilino)acetaldehyde
CID 115222617
N'-(2,5-dimethoxy-4-methylphenyl)-N-methylpropane-1,3-diamine
CID 115197692
N-(2-chloroethyl)-2-(4-methoxy-2,5-dimethylphenyl)-2-methylpropan-1-amine
CID 115215294
3-(4-chloro-2-methoxy-5-methylanilino)propanenitrile
CID 43082744
4-chloro-N-(2-ethoxyethyl)-2-methoxy-5-methylaniline
CID 43387882
4-chloro-2-methoxy-5-methyl-N-(3-methylbut-3-enyl)aniline
CID 114471885
(2,5-dimethoxy-4-methylanilino)methanethiol
CID 115227630

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline?
The IUPAC name of N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline (CID 115214578) is N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline?
The canonical SMILES for N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline is COc1cc(C)c(C)cc1NCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline?
The InChIKey is YSQGFTNOGWZRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO/c1-8-6-10(13-5-4-12)11(14-3)7-9(8)2/h6-7,13H,4-5H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline?
N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline has a molecular weight of 213.71 g/mol, XLogP of 2.96, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-methoxy-4,5-dimethylaniline is sourced from PubChem (CID 115214578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).