tris(3-bromopropan-1-amine);phosphoric acid

C9H27Br3N3O4P — CID 174914659

IUPACtris(3-bromopropan-1-amine);phosphoric acid
SMILESNCCCBr.NCCCBr.NCCCBr.O=P(O)(O)O
InChIInChI=1S/3C3H8BrN.H3O4P/c3*4-2-1-3-5;1-5(2,3)4/h3*1-3,5H2;(H3,1,2,3,4)
InChIKeyUUFRINKGNIZKAY-UHFFFAOYSA-N
MW512.02 g/mol
LogP1.26
Rot. Bonds6

About tris(3-bromopropan-1-amine);phosphoric acid

tris(3-bromopropan-1-amine);phosphoric acid (PubChem CID 174914659) has the molecular formula C9H27Br3N3O4P and a molecular weight of 512.02 g/mol. Its IUPAC name is tris(3-bromopropan-1-amine);phosphoric acid.

Molecular Properties

Compound Nametris(3-bromopropan-1-amine);phosphoric acid
PubChem CID174914659
Molecular FormulaC9H27Br3N3O4P
Molecular Weight512.02 g/mol
Exact Mass508.93
IUPAC Nametris(3-bromopropan-1-amine);phosphoric acid
SMILESNCCCBr.NCCCBr.NCCCBr.O=P(O)(O)O
InChIInChI=1S/3C3H8BrN.H3O4P/c3*4-2-1-3-5;1-5(2,3)4/h3*1-3,5H2;(H3,1,2,3,4)
InChIKeyUUFRINKGNIZKAY-UHFFFAOYSA-N
XLogP1.26
TPSA155.82 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.02
LogP ≤ 51.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromopropan-1-amine;hydron
CID 174641241
3-bromopropan-1-amine;hydrochloride
CID 12860765
aminomethylphosphonic acid;butane-1,4-diamine
CID 159694397
6-bromohexan-1-amine
CID 3650626
tris(hexadecan-1-amine);phosphoric acid
CID 173300602
hexan-1-amine;phosphoric acid
CID 173003303
2-aminoethanol;phosphane;phosphoric acid
CID 174583262
tetrakis(2-aminoethanol);phosphoric acid;hydrochloride
CID 174414439
2-aminoethanol;phosphoric acid;zinc
CID 126749483
pentane-1,5-diamine;phosphonomethylphosphonic acid
CID 20502841
4-phosphonobutylphosphonic acid;propane-1,3-diamine
CID 18949670
27-bromoheptacosylphosphonic acid
CID 87683484

Frequently Asked Questions

What is the IUPAC name of tris(3-bromopropan-1-amine);phosphoric acid?
The IUPAC name of tris(3-bromopropan-1-amine);phosphoric acid (CID 174914659) is tris(3-bromopropan-1-amine);phosphoric acid.
What is the SMILES notation for tris(3-bromopropan-1-amine);phosphoric acid?
The canonical SMILES for tris(3-bromopropan-1-amine);phosphoric acid is NCCCBr.NCCCBr.NCCCBr.O=P(O)(O)O.
What is the InChIKey of tris(3-bromopropan-1-amine);phosphoric acid?
The InChIKey is UUFRINKGNIZKAY-UHFFFAOYSA-N. The full InChI is InChI=1S/3C3H8BrN.H3O4P/c3*4-2-1-3-5;1-5(2,3)4/h3*1-3,5H2;(H3,1,2,3,4).
What are the key properties of tris(3-bromopropan-1-amine);phosphoric acid?
tris(3-bromopropan-1-amine);phosphoric acid has a molecular weight of 512.02 g/mol, XLogP of 1.26, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-bromopropan-1-amine);phosphoric acid is sourced from PubChem (CID 174914659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).