1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

C9H16BrN3 — CID 104554967

IUPAC1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCC(CBr)N(C)Cc1cnn(C)c1
InChIInChI=1S/C9H16BrN3/c1-8(4-10)12(2)6-9-5-11-13(3)7-9/h5,7-8H,4,6H2,1-3H3
InChIKeyANGVHOXXGVVGLQ-UHFFFAOYSA-N
MW246.15 g/mol
LogP1.64
Rot. Bonds4

About 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine

1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (PubChem CID 104554967) has the molecular formula C9H16BrN3 and a molecular weight of 246.15 g/mol. Its IUPAC name is 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
PubChem CID104554967
Molecular FormulaC9H16BrN3
Molecular Weight246.15 g/mol
Exact Mass245.05
IUPAC Name1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine
SMILESCC(CBr)N(C)Cc1cnn(C)c1
InChIInChI=1S/C9H16BrN3/c1-8(4-10)12(2)6-9-5-11-13(3)7-9/h5,7-8H,4,6H2,1-3H3
InChIKeyANGVHOXXGVVGLQ-UHFFFAOYSA-N
XLogP1.64
TPSA21.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.15
LogP ≤ 51.64
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

2-N-methyl-1-N-(2-methylpropyl)-2-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 62461742
1-N,3-N-dimethyl-3-N-[(1-methylpyrazol-4-yl)methyl]butane-1,3-diamine
CID 62461210
1-N-ethyl-3-N-methyl-3-N-[(1-methylpyrazol-4-yl)methyl]butane-1,3-diamine
CID 62463522
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1-N-prop-2-enylpropane-1,2-diamine
CID 62570008
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]-1-N-pentylpropane-1,2-diamine
CID 62570366
ethane;4-ethyl-1-methylpyrazole
CID 143829284
2-N-methyl-1-N-(2-methylpropyl)-2-N-[(1-methylpyrazol-4-yl)methyl]butane-1,2-diamine
CID 55072634
1-N-methyl-1-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 61438748
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]hexane-1,2-diamine
CID 61438594
3-amino-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]pentan-1-ol
CID 104840370
(2S)-2-[methyl-[(1-methylpyrazol-4-yl)methyl]amino]-1-pyrrolidin-1-ylpropan-1-one
CID 124506995
2-N-methyl-2-N-[(1-methylpyrazol-4-yl)methyl]heptane-1,2-diamine
CID 61438547

Frequently Asked Questions

What is the IUPAC name of 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The IUPAC name of 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine (CID 104554967) is 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine.
What is the SMILES notation for 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The canonical SMILES for 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is CC(CBr)N(C)Cc1cnn(C)c1.
What is the InChIKey of 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
The InChIKey is ANGVHOXXGVVGLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16BrN3/c1-8(4-10)12(2)6-9-5-11-13(3)7-9/h5,7-8H,4,6H2,1-3H3.
What are the key properties of 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine?
1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine has a molecular weight of 246.15 g/mol, XLogP of 1.64, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-N-methyl-N-[(1-methylpyrazol-4-yl)methyl]propan-2-amine is sourced from PubChem (CID 104554967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).