2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine

C12H18ClNO2 — CID 82214956

IUPAC2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
SMILESCOc1ccc(C(Cl)CN(C)C)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-14(2)8-10(13)9-5-6-11(15-3)12(7-9)16-4/h5-7,10H,8H2,1-4H3
InChIKeyFVETUGOJDFEWSL-UHFFFAOYSA-N
MW243.73 g/mol
LogP2.55
Rot. Bonds5

About 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine

2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine (PubChem CID 82214956) has the molecular formula C12H18ClNO2 and a molecular weight of 243.73 g/mol. Its IUPAC name is 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
PubChem CID82214956
Molecular FormulaC12H18ClNO2
Molecular Weight243.73 g/mol
Exact Mass243.10
IUPAC Name2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine
SMILESCOc1ccc(C(Cl)CN(C)C)cc1OC
InChIInChI=1S/C12H18ClNO2/c1-14(2)8-10(13)9-5-6-11(15-3)12(7-9)16-4/h5-7,10H,8H2,1-4H3
InChIKeyFVETUGOJDFEWSL-UHFFFAOYSA-N
XLogP2.55
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 ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-propylpropan-1-amine
CID 82214944
N-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]-N-methylbutan-1-amine
CID 82214957
(1S)-1-(3,4-dimethoxyphenyl)-2-(dimethylamino)ethanol
CID 40574216
1,2-bis(3,4-dimethoxyphenyl)-3-(dimethylamino)propan-1-one
CID 10981602
1-(3,4-dimethoxyphenyl)-N'-[2-(dimethylamino)ethyl]-N,N'-dimethylethane-1,2-diamine
CID 63693627
1,2-dimethoxy-4-[(1R)-1,2,2,2-tetrachloroethyl]benzene
CID 6932906
1-(3,4-dimethoxyphenyl)-2-[2-(dimethylamino)ethyl-methylamino]ethanol
CID 63699776
(3,4-dimethoxyphenyl)-(dimethylamino)methanethiol
CID 116909365
N-[2-chloro-2-(4-methoxy-3-methylphenyl)ethyl]-N-propylpropan-1-amine
CID 82214749
4-[1-chloro-2-(3-chlorophenyl)ethyl]-1,2-dimethoxybenzene
CID 63428713
2-[2-chloro-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 55149169
4-[1-chloro-2-(1-methoxycyclobutyl)ethyl]-1,2-dimethoxybenzene
CID 103557644

Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine?
The IUPAC name of 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine (CID 82214956) is 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine.
What is the SMILES notation for 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine?
The canonical SMILES for 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine is COc1ccc(C(Cl)CN(C)C)cc1OC.
What is the InChIKey of 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine?
The InChIKey is FVETUGOJDFEWSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClNO2/c1-14(2)8-10(13)9-5-6-11(15-3)12(7-9)16-4/h5-7,10H,8H2,1-4H3.
What are the key properties of 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine?
2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine has a molecular weight of 243.73 g/mol, XLogP of 2.55, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(3,4-dimethoxyphenyl)-N,N-dimethylethanamine is sourced from PubChem (CID 82214956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).