4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline

C17H27ClN2O — CID 81148121

IUPAC4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
SMILESCOCCN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-8-16(15(18)11-13)20(9-10-21-4)14-6-7-14/h5,8,11,14,19H,6-7,9-10,12H2,1-4H3
InChIKeyHSNVKLPXCMULDE-UHFFFAOYSA-N
MW310.87 g/mol
LogP3.84
Rot. Bonds7

About 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline

4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline (PubChem CID 81148121) has the molecular formula C17H27ClN2O and a molecular weight of 310.87 g/mol. Its IUPAC name is 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline.

Molecular Properties

Compound Name4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
PubChem CID81148121
Molecular FormulaC17H27ClN2O
Molecular Weight310.87 g/mol
Exact Mass310.18
IUPAC Name4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline
SMILESCOCCN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1
InChIInChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-8-16(15(18)11-13)20(9-10-21-4)14-6-7-14/h5,8,11,14,19H,6-7,9-10,12H2,1-4H3
InChIKeyHSNVKLPXCMULDE-UHFFFAOYSA-N
XLogP3.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.87
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methylpropyl)aniline
CID 81143671
N-cyclopropyl-2-fluoro-N-(2-methoxyethyl)-4-(methylaminomethyl)aniline
CID 54946681
N-cyclopropyl-4-[(cyclopropylamino)methyl]-N-(2-methoxyethyl)-2-methylaniline
CID 62123829
2-chloro-N-cyclopropyl-N-(3-methylbutyl)-4-[(propan-2-ylamino)methyl]aniline
CID 81143682
N-butyl-4-[(tert-butylamino)methyl]-2-chloro-N-methylaniline
CID 81149131
[4-[cyclopropyl(2-methoxyethyl)amino]-3-methylphenyl]methanol
CID 55040023
[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]methanol
CID 114062339
4-[(tert-butylamino)methyl]-2-chloro-N-(3,3-dimethylbutan-2-yl)-N-methylaniline
CID 81143688
N-[[3-chloro-4-[2-(dimethylamino)ethoxy]phenyl]methyl]-2-methylpropan-2-amine
CID 55147973
4-chloro-2-N-cyclopropyl-2-N-(2-methoxyethyl)benzene-1,2-diamine
CID 115468738
3-chloro-N-cyclopropyl-N-(2-methoxyethyl)-5-[(propan-2-ylamino)methyl]pyridin-2-amine
CID 62293030
4-[(tert-butylamino)methyl]-N-cyclopropyl-N-propylaniline
CID 63059830

Frequently Asked Questions

What is the IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline?
The IUPAC name of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline (CID 81148121) is 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline.
What is the SMILES notation for 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline?
The canonical SMILES for 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline is COCCN(c1ccc(CNC(C)(C)C)cc1Cl)C1CC1.
What is the InChIKey of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline?
The InChIKey is HSNVKLPXCMULDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2O/c1-17(2,3)19-12-13-5-8-16(15(18)11-13)20(9-10-21-4)14-6-7-14/h5,8,11,14,19H,6-7,9-10,12H2,1-4H3.
What are the key properties of 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline?
4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline has a molecular weight of 310.87 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butylamino)methyl]-2-chloro-N-cyclopropyl-N-(2-methoxyethyl)aniline is sourced from PubChem (CID 81148121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).