1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine

C12H14BrN3 — CID 60762714

IUPAC1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1nccc1CNCc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c1-16-12(5-6-15-16)9-14-8-10-3-2-4-11(13)7-10/h2-7,14H,8-9H2,1H3
InChIKeyICYUCEGRRRQULN-UHFFFAOYSA-N
MW280.17 g/mol
LogP2.47
Rot. Bonds4

About 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine

1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine (PubChem CID 60762714) has the molecular formula C12H14BrN3 and a molecular weight of 280.17 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
PubChem CID60762714
Molecular FormulaC12H14BrN3
Molecular Weight280.17 g/mol
Exact Mass279.04
IUPAC Name1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine
SMILESCn1nccc1CNCc1cccc(Br)c1
InChIInChI=1S/C12H14BrN3/c1-16-12(5-6-15-16)9-14-8-10-3-2-4-11(13)7-10/h2-7,14H,8-9H2,1H3
InChIKeyICYUCEGRRRQULN-UHFFFAOYSA-N
XLogP2.47
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.17
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine?
The IUPAC name of 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine (CID 60762714) is 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine.
What is the SMILES notation for 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine?
The canonical SMILES for 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine is Cn1nccc1CNCc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine?
The InChIKey is ICYUCEGRRRQULN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3/c1-16-12(5-6-15-16)9-14-8-10-3-2-4-11(13)7-10/h2-7,14H,8-9H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine?
1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine has a molecular weight of 280.17 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-[(2-methylpyrazol-3-yl)methyl]methanamine is sourced from PubChem (CID 60762714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).