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

C16H25ClN2O2 — CID 81147210

IUPAC2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCOCCNCc1ccc(N(C)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-19(12-14-4-3-8-21-14)16-6-5-13(10-15(16)17)11-18-7-9-20-2/h5-6,10,14,18H,3-4,7-9,11-12H2,1-2H3
InChIKeyKHNWXMIRVOQKCI-UHFFFAOYSA-N
MW312.84 g/mol
LogP2.69
Rot. Bonds8

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

2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 81147210) has the molecular formula C16H25ClN2O2 and a molecular weight of 312.84 g/mol. Its IUPAC name is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID81147210
Molecular FormulaC16H25ClN2O2
Molecular Weight312.84 g/mol
Exact Mass312.16
IUPAC Name2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCOCCNCc1ccc(N(C)CC2CCCO2)c(Cl)c1
InChIInChI=1S/C16H25ClN2O2/c1-19(12-14-4-3-8-21-14)16-6-5-13(10-15(16)17)11-18-7-9-20-2/h5-6,10,14,18H,3-4,7-9,11-12H2,1-2H3
InChIKeyKHNWXMIRVOQKCI-UHFFFAOYSA-N
XLogP2.69
TPSA33.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.84
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81149095
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
4-[(2-methoxyethylamino)methyl]-N,3-dimethyl-N-(oxolan-2-ylmethyl)aniline
CID 63060974
N-ethyl-4-[(2-methoxyethylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060813
2-chloro-N-(cyclopropylmethyl)-N-ethyl-4-[(2-methoxyethylamino)methyl]aniline
CID 81149933
4-(2-aminoethyl)-2-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 81165783
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81148696
N,2-dimethyl-4-[(2-methylpropylamino)methyl]-N-(oxolan-2-ylmethyl)aniline
CID 63060808
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
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 81149934

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline (CID 81147210) is 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline is COCCNCc1ccc(N(C)CC2CCCO2)c(Cl)c1.
What is the InChIKey of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is KHNWXMIRVOQKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O2/c1-19(12-14-4-3-8-21-14)16-6-5-13(10-15(16)17)11-18-7-9-20-2/h5-6,10,14,18H,3-4,7-9,11-12H2,1-2H3.
What are the key properties of 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 312.84 g/mol, XLogP of 2.69, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 81147210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).