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

C12H18ClNO2 — CID 115214735

IUPACN-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
SMILESCOc1cc(C)c(N(C)CCCl)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-9-7-11(15-3)12(16-4)8-10(9)14(2)6-5-13/h7-8H,5-6H2,1-4H3
InChIKeyNBOPLUQNQQUDFY-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.69
Rot. Bonds5

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

N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline (PubChem CID 115214735) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
PubChem CID115214735
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
SMILESCOc1cc(C)c(N(C)CCCl)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-9-7-11(15-3)12(16-4)8-10(9)14(2)6-5-13/h7-8H,5-6H2,1-4H3
InChIKeyNBOPLUQNQQUDFY-UHFFFAOYSA-N
XLogP2.69
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.73
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115214731
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
N'-(4-methoxy-2-methyl-5-propan-2-ylphenyl)-N'-methylethane-1,2-diamine
CID 96674273
N-(2-chloroethyl)-N,6-dimethyl-1,3-benzodioxol-5-amine
CID 115214776
3-(4,5-dimethoxy-N,2-dimethylanilino)propane-1,2-diol
CID 115122024
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
CID 115214686
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
4-methoxy-N-(methoxymethyl)-N,2-dimethyl-5-propan-2-ylaniline
CID 115258354
5-(4-methoxy-N,2,5-trimethylanilino)pentan-2-one
CID 115236337
4-(5-chloro-2-methoxy-N,4-dimethylanilino)butan-2-one
CID 115235517

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline?
The IUPAC name of N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline (CID 115214735) is N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline.
What is the SMILES notation for N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline?
The canonical SMILES for N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline is COc1cc(C)c(N(C)CCCl)cc1OC.
What is the InChIKey of N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline?
The InChIKey is NBOPLUQNQQUDFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-9-7-11(15-3)12(16-4)8-10(9)14(2)6-5-13/h7-8H,5-6H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline?
N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline has a molecular weight of 243.73 g/mol, XLogP of 2.69, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline is sourced from PubChem (CID 115214735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).