2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine

C13H20ClNO — CID 115214945

IUPAC2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
SMILESCOc1c(C)cc(C)cc1CN(C)CCCl
InChIInChI=1S/C13H20ClNO/c1-10-7-11(2)13(16-4)12(8-10)9-15(3)6-5-14/h7-8H,5-6,9H2,1-4H3
InChIKeyQKEUJYIHHFLOIU-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.98
Rot. Bonds5

About 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine

2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine (PubChem CID 115214945) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine.

Molecular Properties

Compound Name2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
PubChem CID115214945
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
SMILESCOc1c(C)cc(C)cc1CN(C)CCCl
InChIInChI=1S/C13H20ClNO/c1-10-7-11(2)13(16-4)12(8-10)9-15(3)6-5-14/h7-8H,5-6,9H2,1-4H3
InChIKeyQKEUJYIHHFLOIU-UHFFFAOYSA-N
XLogP2.98
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine
CID 115259441
4-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]butanenitrile
CID 115231823
1-[(2-methoxy-3,5-dimethylphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 115137018
1-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-N,2-dimethylpropane-1,2-diamine
CID 115136038
1-[(2-methoxy-3,5-dimethylphenyl)methyl]-1-methylurea
CID 115168389
methyl N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylcarbamate
CID 115190641
1-(5-chloro-2-methoxy-3-methylphenyl)-N-(chloromethyl)-N-methylmethanamine
CID 115263199
ethane;1-ethyl-2-methoxy-3,5-dimethylbenzene
CID 169219679
2-(2-methoxy-3,5-dimethylphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259034
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226227
N-(2-chloroethyl)-2-(4-methoxy-2,3,5-trimethylphenyl)-N-methylethanamine
CID 115215197
1-[2-(2-methoxy-3,5-dimethylphenyl)ethyl-methylamino]propan-2-one
CID 115235166

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine?
The IUPAC name of 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine (CID 115214945) is 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine.
What is the SMILES notation for 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine?
The canonical SMILES for 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine is COc1c(C)cc(C)cc1CN(C)CCCl.
What is the InChIKey of 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine?
The InChIKey is QKEUJYIHHFLOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-7-11(2)13(16-4)12(8-10)9-15(3)6-5-14/h7-8H,5-6,9H2,1-4H3.
What are the key properties of 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine?
2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine has a molecular weight of 241.76 g/mol, XLogP of 2.98, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2-methoxy-3,5-dimethylphenyl)methyl]-N-methylethanamine is sourced from PubChem (CID 115214945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).