3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

C13H17BrN4 — CID 102813654

IUPAC3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1cc(Br)cc(CN)c1
InChIInChI=1S/C13H17BrN4/c1-17(8-11-7-16-18(2)9-11)13-4-10(6-15)3-12(14)5-13/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyFRNCRRWZFJSOCD-UHFFFAOYSA-N
MW309.21 g/mol
LogP2.28
Rot. Bonds4

About 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline

3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (PubChem CID 102813654) has the molecular formula C13H17BrN4 and a molecular weight of 309.21 g/mol. Its IUPAC name is 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.

Molecular Properties

Compound Name3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
PubChem CID102813654
Molecular FormulaC13H17BrN4
Molecular Weight309.21 g/mol
Exact Mass308.06
IUPAC Name3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
SMILESCN(Cc1cnn(C)c1)c1cc(Br)cc(CN)c1
InChIInChI=1S/C13H17BrN4/c1-17(8-11-7-16-18(2)9-11)13-4-10(6-15)3-12(14)5-13/h3-5,7,9H,6,8,15H2,1-2H3
InChIKeyFRNCRRWZFJSOCD-UHFFFAOYSA-N
XLogP2.28
TPSA47.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.21
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(aminomethyl)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 55154692
5-(aminomethyl)-N,3-dimethyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 80630281
4-(aminomethyl)-2-fluoro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61438186
5-(aminomethyl)-3-chloro-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-2-amine
CID 55054503
1-(4-bromothiophen-2-yl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]ethane-1,2-diamine
CID 61438454
[4-[[methyl-[(1-methylpyrazol-4-yl)methyl]amino]methyl]phenyl]methanamine
CID 61438389
3-bromo-2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]pyridine-2,5-diamine
CID 79532541
2-bromo-4-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]benzenecarbothioamide
CID 107277474
3-(aminomethyl)-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]pyridin-4-amine
CID 81246090
2-ethoxy-4-N-methyl-4-N-[(1-methylpyrazol-4-yl)methyl]benzene-1,4-diamine
CID 63672184
5-bromo-N-methyl-2-(methylaminomethyl)-N-[(1-methylpyrazol-4-yl)methyl]aniline
CID 61442401
2-[3-(aminomethyl)-5-bromo-N-methylanilino]-N,N-dimethylacetamide
CID 102813441

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The IUPAC name of 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline (CID 102813654) is 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline.
What is the SMILES notation for 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The canonical SMILES for 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is CN(Cc1cnn(C)c1)c1cc(Br)cc(CN)c1.
What is the InChIKey of 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
The InChIKey is FRNCRRWZFJSOCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17BrN4/c1-17(8-11-7-16-18(2)9-11)13-4-10(6-15)3-12(14)5-13/h3-5,7,9H,6,8,15H2,1-2H3.
What are the key properties of 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline?
3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline has a molecular weight of 309.21 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-5-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]aniline is sourced from PubChem (CID 102813654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).