phenylmethanamine;trihydrobromide

C21H30Br3N3 — CID 175177372

IUPACphenylmethanamine;trihydrobromide
SMILESBr.Br.Br.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1
InChIInChI=1S/3C7H9N.3BrH/c3*8-6-7-4-2-1-3-5-7;;;/h3*1-5H,6,8H2;3*1H
InChIKeyRGACPCAXEQMQJD-UHFFFAOYSA-N
MW564.20 g/mol
LogP5.17
Rot. Bonds3

About phenylmethanamine;trihydrobromide

phenylmethanamine;trihydrobromide (PubChem CID 175177372) has the molecular formula C21H30Br3N3 and a molecular weight of 564.20 g/mol. Its IUPAC name is phenylmethanamine;trihydrobromide.

Molecular Properties

Compound Namephenylmethanamine;trihydrobromide
PubChem CID175177372
Molecular FormulaC21H30Br3N3
Molecular Weight564.20 g/mol
Exact Mass561.00
IUPAC Namephenylmethanamine;trihydrobromide
SMILESBr.Br.Br.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1
InChIInChI=1S/3C7H9N.3BrH/c3*8-6-7-4-2-1-3-5-7;;;/h3*1-5H,6,8H2;3*1H
InChIKeyRGACPCAXEQMQJD-UHFFFAOYSA-N
XLogP5.17
TPSA78.06 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.20
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

phenylmethanamine;dodecahydrobromide
CID 175510511
phenylmethanamine
CID 19864074
phenylmethanamine;titanium(2+)
CID 21287655
sodium phenylmethanamine
CID 172793696
CID 174688914
CID 174688914
ethane;phenylmethanamine;vanadium
CID 158602574
difluoromethane;phenylmethanamine
CID 156875485
oxygen(2-);phenylmethanamine;vanadium;hydroxide
CID 11715324
2,2-dimethylpropane;phenylmethanamine
CID 158787980
dibromolead;phenylmethanamine
CID 175060358
carbon dioxide;phenylmethanamine
CID 123245363
phenylmethanamine;tetramethylazanium;hydroxide
CID 174471017

Frequently Asked Questions

What is the IUPAC name of phenylmethanamine;trihydrobromide?
The IUPAC name of phenylmethanamine;trihydrobromide (CID 175177372) is phenylmethanamine;trihydrobromide.
What is the SMILES notation for phenylmethanamine;trihydrobromide?
The canonical SMILES for phenylmethanamine;trihydrobromide is Br.Br.Br.NCc1ccccc1.NCc1ccccc1.NCc1ccccc1.
What is the InChIKey of phenylmethanamine;trihydrobromide?
The InChIKey is RGACPCAXEQMQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/3C7H9N.3BrH/c3*8-6-7-4-2-1-3-5-7;;;/h3*1-5H,6,8H2;3*1H.
What are the key properties of phenylmethanamine;trihydrobromide?
phenylmethanamine;trihydrobromide has a molecular weight of 564.20 g/mol, XLogP of 5.17, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for phenylmethanamine;trihydrobromide is sourced from PubChem (CID 175177372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).