4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline

C16H27ClN2O — CID 114850376

IUPAC4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
SMILESCOCCNCc1cc(Cl)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyXPXJTAALABTRKS-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.56
Rot. Bonds7

About 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline

4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline (PubChem CID 114850376) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline.

Molecular Properties

Compound Name4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
PubChem CID114850376
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
SMILESCOCCNCc1cc(Cl)ccc1N(C)CC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3
InChIKeyXPXJTAALABTRKS-UHFFFAOYSA-N
XLogP3.56
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
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-(2,2-dimethylpropyl)-4-fluoro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 63071895
N-butyl-4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847405
2-[4-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]acetamide
CID 114848156
4-chloro-N-(2-ethoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114852817
4-chloro-N-(2,2-dimethylpropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850364
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
[5-chloro-2-[2,2-dimethylpropyl(methyl)amino]phenyl]methanol
CID 114845501
N-[(2-bromo-5-chlorophenyl)methyl]-2-methoxyethanamine
CID 66161623
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
4-chloro-N-(3-methoxypropyl)-N-methyl-2-[(2-methylpropylamino)methyl]aniline
CID 114850889
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The IUPAC name of 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline (CID 114850376) is 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline.
What is the SMILES notation for 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The canonical SMILES for 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline is COCCNCc1cc(Cl)ccc1N(C)CC(C)(C)C.
What is the InChIKey of 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
The InChIKey is XPXJTAALABTRKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-16(2,3)12-19(4)15-7-6-14(17)10-13(15)11-18-8-9-20-5/h6-7,10,18H,8-9,11-12H2,1-5H3.
What are the key properties of 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline?
4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline has a molecular weight of 298.86 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(2,2-dimethylpropyl)-2-[(2-methoxyethylamino)methyl]-N-methylaniline is sourced from PubChem (CID 114850376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).