(2,3-dibenzylpyren-1-yl)methanamine

C31H25N — CID 91434136

IUPAC(2,3-dibenzylpyren-1-yl)methanamine
SMILESNCc1c(Cc2ccccc2)c(Cc2ccccc2)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C31H25N/c32-20-29-26-17-15-24-13-7-12-23-14-16-25(31(26)30(23)24)27(18-21-8-3-1-4-9-21)28(29)19-22-10-5-2-6-11-22/h1-17H,18-20,32H2
InChIKeyOVFPFUJSUKSUMK-UHFFFAOYSA-N
MW411.55 g/mol
LogP7.22
Rot. Bonds5

About (2,3-dibenzylpyren-1-yl)methanamine

(2,3-dibenzylpyren-1-yl)methanamine (PubChem CID 91434136) has the molecular formula C31H25N and a molecular weight of 411.55 g/mol. Its IUPAC name is (2,3-dibenzylpyren-1-yl)methanamine.

Molecular Properties

Compound Name(2,3-dibenzylpyren-1-yl)methanamine
PubChem CID91434136
Molecular FormulaC31H25N
Molecular Weight411.55 g/mol
Exact Mass411.20
IUPAC Name(2,3-dibenzylpyren-1-yl)methanamine
SMILESNCc1c(Cc2ccccc2)c(Cc2ccccc2)c2ccc3cccc4ccc1c2c43
InChIInChI=1S/C31H25N/c32-20-29-26-17-15-24-13-7-12-23-14-16-25(31(26)30(23)24)27(18-21-8-3-1-4-9-21)28(29)19-22-10-5-2-6-11-22/h1-17H,18-20,32H2
InChIKeyOVFPFUJSUKSUMK-UHFFFAOYSA-N
XLogP7.22
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.55
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-benzylpyren-1-ol
CID 174490060
N-benzylpyren-1-amine
CID 15397065
phenylmethanamine
CID 19864074
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
benzyl pyrene-1-carboxylate
CID 71374749
(1-benzylnaphthalen-2-yl)hydrazine
CID 118552617
phenanthrene;pyrene;triphenylene
CID 162115949
sodium phenylmethanamine
CID 172793696
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;titanium(2+)
CID 21287655
phenylmethanamine;dodecahydrobromide
CID 175510511
naphthalen-1-amine;phenylmethanamine
CID 23298608

Frequently Asked Questions

What is the IUPAC name of (2,3-dibenzylpyren-1-yl)methanamine?
The IUPAC name of (2,3-dibenzylpyren-1-yl)methanamine (CID 91434136) is (2,3-dibenzylpyren-1-yl)methanamine.
What is the SMILES notation for (2,3-dibenzylpyren-1-yl)methanamine?
The canonical SMILES for (2,3-dibenzylpyren-1-yl)methanamine is NCc1c(Cc2ccccc2)c(Cc2ccccc2)c2ccc3cccc4ccc1c2c43.
What is the InChIKey of (2,3-dibenzylpyren-1-yl)methanamine?
The InChIKey is OVFPFUJSUKSUMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N/c32-20-29-26-17-15-24-13-7-12-23-14-16-25(31(26)30(23)24)27(18-21-8-3-1-4-9-21)28(29)19-22-10-5-2-6-11-22/h1-17H,18-20,32H2.
What are the key properties of (2,3-dibenzylpyren-1-yl)methanamine?
(2,3-dibenzylpyren-1-yl)methanamine has a molecular weight of 411.55 g/mol, XLogP of 7.22, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2,3-dibenzylpyren-1-yl)methanamine is sourced from PubChem (CID 91434136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).