[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid

C14H21N2O5P — CID 67041954

IUPAC[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid
SMILESNCc1cccc(CN)c1.O=P(O)(O)O.Oc1ccccc1
InChIInChI=1S/C8H12N2.C6H6O.H3O4P/c9-5-7-2-1-3-8(4-7)6-10;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-4H,5-6,9-10H2;1-5,7H;(H3,1,2,3,4)
InChIKeyCUAIRZJYZYJCIX-UHFFFAOYSA-N
MW328.31 g/mol
LogP1.07
Rot. Bonds2

About [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid

[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid (PubChem CID 67041954) has the molecular formula C14H21N2O5P and a molecular weight of 328.31 g/mol. Its IUPAC name is [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid.

Molecular Properties

Compound Name[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid
PubChem CID67041954
Molecular FormulaC14H21N2O5P
Molecular Weight328.31 g/mol
Exact Mass328.12
IUPAC Name[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid
SMILESNCc1cccc(CN)c1.O=P(O)(O)O.Oc1ccccc1
InChIInChI=1S/C8H12N2.C6H6O.H3O4P/c9-5-7-2-1-3-8(4-7)6-10;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-4H,5-6,9-10H2;1-5,7H;(H3,1,2,3,4)
InChIKeyCUAIRZJYZYJCIX-UHFFFAOYSA-N
XLogP1.07
TPSA150.03 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500328.31
LogP ≤ 51.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

phenol;phosphoric acid
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phenylmethanamine
CID 19864074
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naphthalene-2,6-diol;phenylmethanamine
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bis(4-chlorophenol);phenylmethanamine
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benzene-1,3-diol;phosphoric acid
CID 66603395
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CID 87069465
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CID 21287655

Frequently Asked Questions

What is the IUPAC name of [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid?
The IUPAC name of [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid (CID 67041954) is [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid.
What is the SMILES notation for [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid?
The canonical SMILES for [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid is NCc1cccc(CN)c1.O=P(O)(O)O.Oc1ccccc1.
What is the InChIKey of [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid?
The InChIKey is CUAIRZJYZYJCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2.C6H6O.H3O4P/c9-5-7-2-1-3-8(4-7)6-10;7-6-4-2-1-3-5-6;1-5(2,3)4/h1-4H,5-6,9-10H2;1-5,7H;(H3,1,2,3,4).
What are the key properties of [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid?
[3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid has a molecular weight of 328.31 g/mol, XLogP of 1.07, 2 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(aminomethyl)phenyl]methanamine;phenol;phosphoric acid is sourced from PubChem (CID 67041954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).