N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine

C13H20ClNO — CID 115215064

IUPACN-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
SMILESCOc1c(C)cc(C)cc1CCNCCCl
InChIInChI=1S/C13H20ClNO/c1-10-8-11(2)13(16-3)12(9-10)4-6-15-7-5-14/h8-9,15H,4-7H2,1-3H3
InChIKeyZZOXGOLFGTWAGV-UHFFFAOYSA-N
MW241.76 g/mol
LogP2.68
Rot. Bonds6

About N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine

N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine (PubChem CID 115215064) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
PubChem CID115215064
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC NameN-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
SMILESCOc1c(C)cc(C)cc1CCNCCCl
InChIInChI=1S/C13H20ClNO/c1-10-8-11(2)13(16-3)12(9-10)4-6-15-7-5-14/h8-9,15H,4-7H2,1-3H3
InChIKeyZZOXGOLFGTWAGV-UHFFFAOYSA-N
XLogP2.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195427
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]-N-methylbutane-1,4-diamine
CID 115202127
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]acetic acid
CID 112518242
3-N-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]propane-1,2,3-triamine
CID 115119990
N-ethyl-3-(2-methoxy-3,5-dimethylphenyl)propan-1-amine
CID 98014326
3-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-methylpropanoic acid
CID 115219557
2-[2-(2-methoxy-3,5-dimethylphenyl)ethylamino]-2-oxoacetic acid
CID 115141461
N'-[2-(2-methoxy-3,5-dimethylphenyl)ethyl]oxamide
CID 115192109
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
CID 115215127
3-[2-(5-chloro-2-methoxy-3-methylphenyl)ethylamino]propanenitrile
CID 115231106
4-(2-methoxy-3,5-dimethylphenyl)butan-1-amine
CID 82255348
1-but-3-ynyl-2-methoxy-3,5-dimethylbenzene
CID 83941962

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine (CID 115215064) is N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine is COc1c(C)cc(C)cc1CCNCCCl.
What is the InChIKey of N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine?
The InChIKey is ZZOXGOLFGTWAGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-10-8-11(2)13(16-3)12(9-10)4-6-15-7-5-14/h8-9,15H,4-7H2,1-3H3.
What are the key properties of N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine?
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine has a molecular weight of 241.76 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine is sourced from PubChem (CID 115215064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).