N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine

C13H20ClNO2 — CID 94272315

IUPACN-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(OC)c(CCN(C)CCCl)c1
InChIInChI=1S/C13H20ClNO2/c1-15(9-7-14)8-6-11-10-12(16-2)4-5-13(11)17-3/h4-5,10H,6-9H2,1-3H3
InChIKeyXCKMDHDBDCQWMN-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.42
Rot. Bonds7

About N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine

N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine (PubChem CID 94272315) has the molecular formula C13H20ClNO2 and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
PubChem CID94272315
Molecular FormulaC13H20ClNO2
Molecular Weight257.76 g/mol
Exact Mass257.12
IUPAC NameN-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine
SMILESCOc1ccc(OC)c(CCN(C)CCCl)c1
InChIInChI=1S/C13H20ClNO2/c1-15(9-7-14)8-6-11-10-12(16-2)4-5-13(11)17-3/h4-5,10H,6-9H2,1-3H3
InChIKeyXCKMDHDBDCQWMN-UHFFFAOYSA-N
XLogP2.42
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.42
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

2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]acetic acid
CID 94270324
2-(2,5-dimethoxyphenyl)ethyl-methylcyanamide
CID 117043452
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 115129677
2-[2-(2,5-dimethoxyphenyl)ethyl-methylamino]-2-methylpropan-1-ol
CID 115133642
2-(2,5-dimethoxyphenyl)ethyl-methylcarbamothioic S-acid
CID 115170385
N-[2-(2,5-dimethoxyphenyl)ethyl]-N-ethylpropan-2-amine;ethane
CID 142573770
N-[2-(2,5-dimethoxyphenyl)ethyl]-2-hydroxy-N-methylpropanamide
CID 115141026
3-[2-(5-chloro-2-methoxyphenyl)ethyl-methylamino]propan-1-ol
CID 115217130
2-(3-fluoropropyl)-1,4-dimethoxybenzene
CID 83938230
N-[(2,5-dimethoxyphenyl)methyl]-N-methylcarbamoyl chloride
CID 115194742
3-(2,5-dimethoxyphenyl)propanoyl chloride
CID 121219721
N-(hydrazinylmethyl)-2-(2-methoxy-5-propan-2-ylphenyl)-N-methylethanamine
CID 115261259

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine?
The IUPAC name of N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine (CID 94272315) is N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine is COc1ccc(OC)c(CCN(C)CCCl)c1.
What is the InChIKey of N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine?
The InChIKey is XCKMDHDBDCQWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO2/c1-15(9-7-14)8-6-11-10-12(16-2)4-5-13(11)17-3/h4-5,10H,6-9H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine?
N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine has a molecular weight of 257.76 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(2,5-dimethoxyphenyl)-N-methylethanamine is sourced from PubChem (CID 94272315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).