3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

C12H15ClN4 — CID 104834246

IUPAC3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCN(Cc1cnn(C)c1)c1cccc(Cl)c1N
InChIInChI=1S/C12H15ClN4/c1-16(7-9-6-15-17(2)8-9)11-5-3-4-10(13)12(11)14/h3-6,8H,7,14H2,1-2H3
InChIKeyBVGAVIJJHZHVSS-UHFFFAOYSA-N
MW250.73 g/mol
LogP2.29
Rot. Bonds3

About 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine

3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (PubChem CID 104834246) has the molecular formula C12H15ClN4 and a molecular weight of 250.73 g/mol. Its IUPAC name is 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
PubChem CID104834246
Molecular FormulaC12H15ClN4
Molecular Weight250.73 g/mol
Exact Mass250.10
IUPAC Name3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine
SMILESCN(Cc1cnn(C)c1)c1cccc(Cl)c1N
InChIInChI=1S/C12H15ClN4/c1-16(7-9-6-15-17(2)8-9)11-5-3-4-10(13)12(11)14/h3-6,8H,7,14H2,1-2H3
InChIKeyBVGAVIJJHZHVSS-UHFFFAOYSA-N
XLogP2.29
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.73
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(2,6-dichlorophenyl)methyl]-N-methyl-1-(1-methylpyrazol-4-yl)methanamine
CID 22196071
1-(2,6-dichlorophenyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438741
2-[(1S)-1-aminoethyl]-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 78934710
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
4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]quinoline-4,8-diamine
CID 83060444
2-amino-6-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]benzamide
CID 63659531
8-N-methyl-8-N-[(1-methylpyrazol-4-yl)methyl]isoquinoline-5,8-diamine
CID 103137557
4-chloro-2-(chloromethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 114846489
4-(aminomethyl)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 55154692
N-methyl-N-[(1-methylpyrazol-4-yl)methyl]-2-nitroaniline
CID 31921150
1-[2-fluoro-6-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]phenyl]ethanone
CID 60678097

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine (CID 104834246) is 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is CN(Cc1cnn(C)c1)c1cccc(Cl)c1N.
What is the InChIKey of 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
The InChIKey is BVGAVIJJHZHVSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4/c1-16(7-9-6-15-17(2)8-9)11-5-3-4-10(13)12(11)14/h3-6,8H,7,14H2,1-2H3.
What are the key properties of 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine?
3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine has a molecular weight of 250.73 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 104834246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).