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

C16H23ClN2O — CID 81149095

IUPAC2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-19(11-14-3-2-8-20-14)16-7-4-12(9-15(16)17)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3
InChIKeyVNTKAYTVSQAVET-UHFFFAOYSA-N
MW294.83 g/mol
LogP3.21
Rot. Bonds6

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

2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline (PubChem CID 81149095) has the molecular formula C16H23ClN2O and a molecular weight of 294.83 g/mol. Its IUPAC name is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
PubChem CID81149095
Molecular FormulaC16H23ClN2O
Molecular Weight294.83 g/mol
Exact Mass294.15
IUPAC Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
SMILESCN(CC1CCCO1)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H23ClN2O/c1-19(11-14-3-2-8-20-14)16-7-4-12(9-15(16)17)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3
InChIKeyVNTKAYTVSQAVET-UHFFFAOYSA-N
XLogP3.21
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.83
LogP ≤ 53.21
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

2-chloro-N-(cyclopentylmethyl)-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149052
2-chloro-4-[(2-methoxyethylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81147210
5-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 114848953
3-chloro-2-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61431824
4-(2-aminoethyl)-2-chloro-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 81165783
5-chloro-6-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)pyridin-2-amine
CID 62293193
4-[(cyclopropylamino)methyl]-N-ethyl-2-methyl-N-(oxolan-2-ylmethyl)aniline
CID 62122414
2-chloro-N-cyclopentyl-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149552
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81149641
4-(ethylaminomethyl)-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 61432117
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-methylanilino]-N-cyclopropylacetamide
CID 81143504
4-[(tert-butylamino)methyl]-2-fluoro-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 63059542

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline (CID 81149095) is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline.
What is the SMILES notation for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The canonical SMILES for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline is CN(CC1CCCO1)c1ccc(CNC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
The InChIKey is VNTKAYTVSQAVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClN2O/c1-19(11-14-3-2-8-20-14)16-7-4-12(9-15(16)17)10-18-13-5-6-13/h4,7,9,13-14,18H,2-3,5-6,8,10-11H2,1H3.
What are the key properties of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline?
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline has a molecular weight of 294.83 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline is sourced from PubChem (CID 81149095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).