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

C12H18ClNO2 — CID 115214731

IUPACN-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
SMILESCOc1cc(N(C)CCCl)c(OC)cc1C
InChIInChI=1S/C12H18ClNO2/c1-9-7-12(16-4)10(8-11(9)15-3)14(2)6-5-13/h7-8H,5-6H2,1-4H3
InChIKeyRSOFFTXHOGQENO-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.69
Rot. Bonds5

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

N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline (PubChem CID 115214731) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline.

Molecular Properties

Compound NameN-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
PubChem CID115214731
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC NameN-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline
SMILESCOc1cc(N(C)CCCl)c(OC)cc1C
InChIInChI=1S/C12H18ClNO2/c1-9-7-12(16-4)10(8-11(9)15-3)14(2)6-5-13/h7-8H,5-6H2,1-4H3
InChIKeyRSOFFTXHOGQENO-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': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-(2-chloroethyl)-4,5-dimethoxy-N,2-dimethylaniline
CID 115214735
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-1-ol
CID 115217502
4-(2,5-dimethoxy-N,4-dimethylanilino)butan-2-one
CID 115235537
2-(4-methoxy-N,2,5-trimethylanilino)ethanol
CID 115216098
5-tert-butyl-N-(2-chloroethyl)-2-methoxy-N-methylaniline
CID 115214686
N,N-diethyl-2,5-dimethoxy-4-methylaniline
CID 59791351
(2-methoxy-N,4,5-trimethylanilino)methanethiol
CID 115227745
N-(bromomethyl)-2-methoxy-N,4,5-trimethylaniline
CID 115261698
2-(4,5-dimethoxy-N,2-dimethylanilino)ethanethiol
CID 115223827
N'-(4,5-dimethoxy-2-methylphenyl)-N'-methylethane-1,2-diamine
CID 96672674
N-(azetidin-3-ylmethyl)-2,5-dimethoxy-N,4-dimethylaniline
CID 115207406
N'-(5-chloro-2-methoxy-4-methylphenyl)-N,N'-dimethylethane-1,2-diamine
CID 96674694

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline?
The IUPAC name of N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline (CID 115214731) is N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline.
What is the SMILES notation for N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline?
The canonical SMILES for N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline is COc1cc(N(C)CCCl)c(OC)cc1C.
What is the InChIKey of N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline?
The InChIKey is RSOFFTXHOGQENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-9-7-12(16-4)10(8-11(9)15-3)14(2)6-5-13/h7-8H,5-6H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-2,5-dimethoxy-N,4-dimethylaniline?
N-(2-chloroethyl)-2,5-dimethoxy-N,4-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)-2,5-dimethoxy-N,4-dimethylaniline is sourced from PubChem (CID 115214731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).