2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

C16H27ClN2O — CID 81148696

IUPAC2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-7-6-14(10-15(16)17)11-18-8-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3
InChIKeyXMRYJQNQMJHJEW-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.56
Rot. Bonds9

About 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (PubChem CID 81148696) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
PubChem CID81148696
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
SMILESCCC(C)CN(C)c1ccc(CNCCOC)cc1Cl
InChIInChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-7-6-14(10-15(16)17)11-18-8-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3
InChIKeyXMRYJQNQMJHJEW-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': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 81149934
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 63060562
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(3,3,3-trifluoropropyl)aniline
CID 81144537
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(thiophen-3-ylmethyl)aniline
CID 81146500
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81149641
4-(2-aminobutyl)-2-chloro-N-methyl-N-(2-methylbutyl)aniline
CID 81166065
1-[2-chloro-N-methyl-4-[(2-methylpropylamino)methyl]anilino]-3-methoxypropan-2-ol
CID 81143872
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81147210
N-[(3-chloro-4-methoxyphenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 132843684
2-chloro-N-(cyclopropylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]aniline
CID 81149933
N-ethyl-2-fluoro-4-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63060724
N-[(4-bromo-3-chlorophenyl)methyl]-2-methoxyethanamine
CID 81294847

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline (CID 81148696) is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline.
What is the SMILES notation for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The canonical SMILES for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is CCC(C)CN(C)c1ccc(CNCCOC)cc1Cl.
What is the InChIKey of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
The InChIKey is XMRYJQNQMJHJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-5-13(2)12-19(3)16-7-6-14(10-15(16)17)11-18-8-9-20-4/h6-7,10,13,18H,5,8-9,11-12H2,1-4H3.
What are the key properties of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline?
2-chloro-4-[(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 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline is sourced from PubChem (CID 81148696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).