3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline

C17H29ClN2O — CID 63551760

IUPAC3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCOCCNCc1c(Cl)cccc1N(CC(C)C)C(C)C
InChIInChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-8-6-7-16(18)15(17)11-19-9-10-21-5/h6-8,13-14,19H,9-12H2,1-5H3
InChIKeyZCVFKXHCQYKLHH-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.95
Rot. Bonds9

About 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline

3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 63551760) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID63551760
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCOCCNCc1c(Cl)cccc1N(CC(C)C)C(C)C
InChIInChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-8-6-7-16(18)15(17)11-19-9-10-21-5/h6-8,13-14,19H,9-12H2,1-5H3
InChIKeyZCVFKXHCQYKLHH-UHFFFAOYSA-N
XLogP3.95
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.89
LogP ≤ 53.95
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-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63070903
3-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 63060562
5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 114849967
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-methyl-N-(2-methylsulfanylethyl)aniline
CID 112662307
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-ethylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63806578
N-[(2-chloro-6-pyrimidin-2-ylsulfanylphenyl)methyl]-2-methoxyethanamine
CID 63804632
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-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 63551760) is 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline is COCCNCc1c(Cl)cccc1N(CC(C)C)C(C)C.
What is the InChIKey of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is ZCVFKXHCQYKLHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-8-6-7-16(18)15(17)11-19-9-10-21-5/h6-8,13-14,19H,9-12H2,1-5H3.
What are the key properties of 3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline has a molecular weight of 312.89 g/mol, XLogP of 3.95, 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-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 63551760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).