N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine

C14H22ClNO — CID 115215127

IUPACN-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
SMILESCOc1cc(C)c(CCNCCCl)c(C)c1C
InChIInChI=1S/C14H22ClNO/c1-10-9-14(17-4)12(3)11(2)13(10)5-7-16-8-6-15/h9,16H,5-8H2,1-4H3
InChIKeyBWQLYRDSHJEPDX-UHFFFAOYSA-N
MW255.79 g/mol
LogP2.99
Rot. Bonds6

About N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine

N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine (PubChem CID 115215127) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine.

Molecular Properties

Compound NameN-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
PubChem CID115215127
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC NameN-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine
SMILESCOc1cc(C)c(CCNCCCl)c(C)c1C
InChIInChI=1S/C14H22ClNO/c1-10-9-14(17-4)12(3)11(2)13(10)5-7-16-8-6-15/h9,16H,5-8H2,1-4H3
InChIKeyBWQLYRDSHJEPDX-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 52.99
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-chloroethyl)-2-methoxy-4,5-dimethylaniline
CID 115214578
2-(4-methoxy-2,3,6-trimethylphenyl)ethylurea
CID 115168578
N-(methoxymethyl)-1-(4-methoxy-2,3,6-trimethylphenyl)methanamine
CID 115258612
3-(4-methoxy-2,3,6-trimethylphenyl)propanenitrile
CID 116927391
N-(2-chloroethyl)-2-(2-methoxy-3,5-dimethylphenyl)ethanamine
CID 115215064
N'-[2-(3-chloro-6-methoxy-2,4-dimethylphenyl)ethyl]ethane-1,2-diamine
CID 115195431
4-[(4-methoxy-2,3,6-trimethylphenyl)methylamino]butan-1-ol
CID 115217636
1-(2-chloroethyl)-2-methoxy-4,5-dimethylbenzene
CID 82469330
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
N'-[2-(4-methoxy-2,3,6-trimethylphenyl)ethyl]-N'-methylmethanediamine
CID 115226303
2-[2-(2-methoxy-4,6-dimethylphenyl)ethylamino]ethanethiol
CID 115224262
1-N-[(4-methoxy-2,3,6-trimethylphenyl)methyl]propane-1,2-diamine
CID 115196603

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine?
The IUPAC name of N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine (CID 115215127) is N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine.
What is the SMILES notation for N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine?
The canonical SMILES for N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine is COc1cc(C)c(CCNCCCl)c(C)c1C.
What is the InChIKey of N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine?
The InChIKey is BWQLYRDSHJEPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-10-9-14(17-4)12(3)11(2)13(10)5-7-16-8-6-15/h9,16H,5-8H2,1-4H3.
What are the key properties of N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine?
N-(2-chloroethyl)-2-(4-methoxy-2,3,6-trimethylphenyl)ethanamine has a molecular weight of 255.79 g/mol, XLogP of 2.99, 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-(4-methoxy-2,3,6-trimethylphenyl)ethanamine is sourced from PubChem (CID 115215127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).