3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

C16H27ClN2O — CID 63060562

IUPAC3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1cccc(Cl)c1CNCCOC
InChIInChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-8-6-7-15(17)14(16)11-18-9-10-20-4/h6-8,13,18H,5,9-12H2,1-4H3
InChIKeyRBOFUFGHUYUQIM-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.56
Rot. Bonds9

About 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (PubChem CID 63060562) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
PubChem CID63060562
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1cccc(Cl)c1CNCCOC
InChIInChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-8-6-7-15(17)14(16)11-18-9-10-20-4/h6-8,13,18H,5,9-12H2,1-4H3
InChIKeyRBOFUFGHUYUQIM-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butan-2-yl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058596
2-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]ethanol
CID 63059522
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 63058645
3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551760
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylsulfanylethyl)aniline
CID 112662307
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
3-[3-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]-N-methylpropanamide
CID 106916724
N-[(2-chloro-6-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-butyl-3-chloro-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63058912
3-chloro-N-cyclopentyl-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 63059854
N-[(2-chloro-6-propoxyphenyl)methyl]-2-methoxyethanamine
CID 114320190
N-[[2-chloro-6-(2-methoxyethoxy)phenyl]methyl]-2-methoxyethanamine
CID 114320091

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The IUPAC name of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (CID 63060562) is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1cccc(Cl)c1CNCCOC.
What is the InChIKey of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The InChIKey is RBOFUFGHUYUQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-8-6-7-15(17)14(16)11-18-9-10-20-4/h6-8,13,18H,5,9-12H2,1-4H3.
What are the key properties of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline has a molecular weight of 298.86 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 63060562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).