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

C17H29ClN2O — CID 114849967

IUPAC5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCOCCNCc1ccc(Cl)cc1N(CC(C)C)C(C)C
InChIInChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-10-16(18)7-6-15(17)11-19-8-9-21-5/h6-7,10,13-14,19H,8-9,11-12H2,1-5H3
InChIKeyNMQJKHDOXVYMTH-UHFFFAOYSA-N
MW312.89 g/mol
LogP3.95
Rot. Bonds9

About 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline

5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline (PubChem CID 114849967) has the molecular formula C17H29ClN2O and a molecular weight of 312.89 g/mol. Its IUPAC name is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline.

Molecular Properties

Compound Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
PubChem CID114849967
Molecular FormulaC17H29ClN2O
Molecular Weight312.89 g/mol
Exact Mass312.20
IUPAC Name5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
SMILESCOCCNCc1ccc(Cl)cc1N(CC(C)C)C(C)C
InChIInChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-10-16(18)7-6-15(17)11-19-8-9-21-5/h6-7,10,13-14,19H,8-9,11-12H2,1-5H3
InChIKeyNMQJKHDOXVYMTH-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

2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63070903
4-chloro-N-(2-methoxyethyl)-2-[(2-methoxyethylamino)methyl]-N-propan-2-ylaniline
CID 114853037
1-[5-chloro-2-[(2-methoxyethylamino)methyl]-N-methylanilino]propan-2-ol
CID 114850641
5-chloro-2-(ethylaminomethyl)-N-(2-methoxyethyl)-N-propan-2-ylaniline
CID 114853034
5-chloro-N-cyclopropyl-2-[(2-methoxyethylamino)methyl]-N-methylaniline
CID 114847908
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-pentan-3-ylaniline
CID 114848415
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylpropan-2-yl)aniline
CID 114853324
3-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline
CID 63551760
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(2,2,2-trifluoroethyl)aniline
CID 114848617
5-chloro-2-[(2-methoxyethylamino)methyl]-N-methyl-N-(1-methylsulfanylbutan-2-yl)aniline
CID 114853300
N-[[4-chloro-2-(3-methylbutan-2-ylsulfanyl)phenyl]methyl]-2-methoxyethanamine
CID 107761637
5-chloro-N-(2-ethoxyethyl)-N-ethyl-2-[(2-methoxyethylamino)methyl]aniline
CID 114851380

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
The IUPAC name of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline (CID 114849967) is 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline.
What is the SMILES notation for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
The canonical SMILES for 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline is COCCNCc1ccc(Cl)cc1N(CC(C)C)C(C)C.
What is the InChIKey of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
The InChIKey is NMQJKHDOXVYMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29ClN2O/c1-13(2)12-20(14(3)4)17-10-16(18)7-6-15(17)11-19-8-9-21-5/h6-7,10,13-14,19H,8-9,11-12H2,1-5H3.
What are the key properties of 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline?
5-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 5-chloro-2-[(2-methoxyethylamino)methyl]-N-(2-methylpropyl)-N-propan-2-ylaniline is sourced from PubChem (CID 114849967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).