2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride

C14H21Cl3NO- — CID 53351440

IUPAC2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride
SMILESCCOc1ccc(C)cc1CN(CCCl)CCCl.[Cl-]
InChIInChI=1S/C14H21Cl2NO.ClH/c1-3-18-14-5-4-12(2)10-13(14)11-17(8-6-15)9-7-16;/h4-5,10H,3,6-9,11H2,1-2H3;1H/p-1
InChIKeyVQOPWUHLQCZTEB-UHFFFAOYSA-M
MW325.69 g/mol
LogP0.68
Rot. Bonds8

About 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride

2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride (PubChem CID 53351440) has the molecular formula C14H21Cl3NO- and a molecular weight of 325.69 g/mol. Its IUPAC name is 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride.

Molecular Properties

Compound Name2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride
PubChem CID53351440
Molecular FormulaC14H21Cl3NO-
Molecular Weight325.69 g/mol
Exact Mass324.07
IUPAC Name2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride
SMILESCCOc1ccc(C)cc1CN(CCCl)CCCl.[Cl-]
InChIInChI=1S/C14H21Cl2NO.ClH/c1-3-18-14-5-4-12(2)10-13(14)11-17(8-6-15)9-7-16;/h4-5,10H,3,6-9,11H2,1-2H3;1H/p-1
InChIKeyVQOPWUHLQCZTEB-UHFFFAOYSA-M
XLogP0.68
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.69
LogP ≤ 50.68
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

1-ethoxy-2-ethyl-4-methylbenzene;2-methylbut-2-ene
CID 143611312
2-bromo-1-ethoxy-4-methylbenzene;ethane
CID 143442482
3-(diethylaminomethyl)-4-ethoxyaniline
CID 12703368
2-(4-chlorobutan-2-yl)-1-ethoxy-4-methylbenzene
CID 83933609
2-(2-chloroethoxy)-N-[(2,5-dimethylphenyl)methyl]-N-ethylethanamine
CID 114263776
N-[(5-bromo-2-ethoxyphenyl)methyl]-N-ethylethanamine
CID 940103
3-(chloromethyl)-N-[(2,5-dimethylphenyl)methyl]-4-ethoxyaniline
CID 65024656
1-ethoxy-2-fluoro-4-methylbenzene
CID 21057749
2-ethoxy-4-methyl-1-[(2-methylpropan-2-yl)oxy]benzene
CID 59637085
1-ethoxy-4-methyl-2-(2-methylbut-3-ynyl)benzene
CID 83933680
6-(2-ethoxy-5-methylphenyl)-N-propan-2-ylhexan-1-amine
CID 65306554
2-[1-(2-ethoxy-5-methylphenyl)propan-2-yl]propane-1,3-diamine
CID 83933623

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride?
The IUPAC name of 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride (CID 53351440) is 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride.
What is the SMILES notation for 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride?
The canonical SMILES for 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride is CCOc1ccc(C)cc1CN(CCCl)CCCl.[Cl-].
What is the InChIKey of 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride?
The InChIKey is VQOPWUHLQCZTEB-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H21Cl2NO.ClH/c1-3-18-14-5-4-12(2)10-13(14)11-17(8-6-15)9-7-16;/h4-5,10H,3,6-9,11H2,1-2H3;1H/p-1.
What are the key properties of 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride?
2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride has a molecular weight of 325.69 g/mol, XLogP of 0.68, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-chloroethyl)-N-[(2-ethoxy-5-methylphenyl)methyl]ethanamine chloride is sourced from PubChem (CID 53351440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).