2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

C16H21ClN4 — CID 81146399

IUPAC2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H21ClN4/c1-20(10-13-9-19-21(2)11-13)16-6-3-12(7-15(16)17)8-18-14-4-5-14/h3,6-7,9,11,14,18H,4-5,8,10H2,1-2H3
InChIKeyMJLLJXKXEOKONS-UHFFFAOYSA-N
MW304.83 g/mol
LogP2.96
Rot. Bonds6

About 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 81146399) has the molecular formula C16H21ClN4 and a molecular weight of 304.83 g/mol. Its IUPAC name is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID81146399
Molecular FormulaC16H21ClN4
Molecular Weight304.83 g/mol
Exact Mass304.15
IUPAC Name2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1ccc(CNC2CC2)cc1Cl
InChIInChI=1S/C16H21ClN4/c1-20(10-13-9-19-21(2)11-13)16-6-3-12(7-15(16)17)8-18-14-4-5-14/h3,6-7,9,11,14,18H,4-5,8,10H2,1-2H3
InChIKeyMJLLJXKXEOKONS-UHFFFAOYSA-N
XLogP2.96
TPSA33.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.83
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442495
5-[(cyclopropylamino)methyl]-N,2-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-4-amine
CID 81250095
2-chloro-N-(cyclopentylmethyl)-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149052
6-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazin-2-amine
CID 66451248
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(2-methylbutyl)aniline
CID 81149641
5-bromo-3-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 62288842
4-[(cyclopropylamino)methyl]-N,1,3-trimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyrazol-5-amine
CID 61442546
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 81149095
2-[2-chloro-4-[(cyclopropylamino)methyl]-N-methylanilino]-N-cyclopropylacetamide
CID 81143504
2-chloro-N-cyclopentyl-4-[(cyclopropylamino)methyl]-N-methylaniline
CID 81149552
5-[(cyclopropylamino)methyl]-N,4-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]-1,3-thiazol-2-amine
CID 62767914
4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114846489

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 81146399) is 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is CN(Cc1cnn(C)c1)c1ccc(CNC2CC2)cc1Cl.
What is the InChIKey of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is MJLLJXKXEOKONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN4/c1-20(10-13-9-19-21(2)11-13)16-6-3-12(7-15(16)17)8-18-14-4-5-14/h3,6-7,9,11,14,18H,4-5,8,10H2,1-2H3.
What are the key properties of 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 304.83 g/mol, XLogP of 2.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 81146399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).