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

C13H15Cl2N3 — CID 114846489

IUPAC4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C13H15Cl2N3/c1-17(8-10-7-16-18(2)9-10)13-4-3-12(15)5-11(13)6-14/h3-5,7,9H,6,8H2,1-2H3
InChIKeyQNSSPHUWOCIOEJ-UHFFFAOYSA-N
MW284.19 g/mol
LogP3.45
Rot. Bonds4

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

4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 114846489) has the molecular formula C13H15Cl2N3 and a molecular weight of 284.19 g/mol. Its IUPAC name is 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID114846489
Molecular FormulaC13H15Cl2N3
Molecular Weight284.19 g/mol
Exact Mass283.06
IUPAC Name4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1ccc(Cl)cc1CCl
InChIInChI=1S/C13H15Cl2N3/c1-17(8-10-7-16-18(2)9-10)13-4-3-12(15)5-11(13)6-14/h3-5,7,9H,6,8H2,1-2H3
InChIKeyQNSSPHUWOCIOEJ-UHFFFAOYSA-N
XLogP3.45
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.19
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

4-(aminomethyl)-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61438186
3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-4-amine
CID 81246090
3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
CID 104834246
2-(2-aminopropyl)-4-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 63815488
4-(aminomethyl)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 55154692
2-chloro-4-[(cyclopropylamino)methyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 81146399
2-fluoro-N-methyl-4-[1-(methylamino)ethyl]-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442079
2-(chloromethyl)-N-[(4-chlorophenyl)methyl]-N-methylaniline
CID 63540989
2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzaldehyde
CID 61442479
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]pyridine-3,4-diamine
CID 61438479
5-bromo-N-methyl-2-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442401
N-[(4-chloro-2-fluorophenyl)methyl]-N-[(1-methylpyrazol-4-yl)methyl]cyclopropanamine
CID 56700800

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 114846489) is 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is CN(Cc1cnn(C)c1)c1ccc(Cl)cc1CCl.
What is the InChIKey of 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is QNSSPHUWOCIOEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3/c1-17(8-10-7-16-18(2)9-10)13-4-3-12(15)5-11(13)6-14/h3-5,7,9H,6,8H2,1-2H3.
What are the key properties of 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 284.19 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 114846489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).