(2-aminopyren-1-yl)-phenylmethanone

C23H15NO — CID 154364824

IUPAC(2-aminopyren-1-yl)-phenylmethanone
SMILESNc1cc2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34
InChIInChI=1S/C23H15NO/c24-19-13-17-10-9-14-7-4-8-15-11-12-18(21(17)20(14)15)22(19)23(25)16-5-2-1-3-6-16/h1-13H,24H2
InChIKeyLSIBERRONFSWRP-UHFFFAOYSA-N
MW321.38 g/mol
LogP5.40
Rot. Bonds2

About (2-aminopyren-1-yl)-phenylmethanone

(2-aminopyren-1-yl)-phenylmethanone (PubChem CID 154364824) has the molecular formula C23H15NO and a molecular weight of 321.38 g/mol. Its IUPAC name is (2-aminopyren-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(2-aminopyren-1-yl)-phenylmethanone
PubChem CID154364824
Molecular FormulaC23H15NO
Molecular Weight321.38 g/mol
Exact Mass321.12
IUPAC Name(2-aminopyren-1-yl)-phenylmethanone
SMILESNc1cc2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34
InChIInChI=1S/C23H15NO/c24-19-13-17-10-9-14-7-4-8-15-11-12-18(21(17)20(14)15)22(19)23(25)16-5-2-1-3-6-16/h1-13H,24H2
InChIKeyLSIBERRONFSWRP-UHFFFAOYSA-N
XLogP5.40
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.38
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(2,3-dibenzoylpyren-1-yl)-phenylmethanone
CID 87274326
phenyl-(4-pyren-1-ylphenyl)methanone
CID 102198939
octacyclo[21.3.1.110,14.03,12.06,11.013,26.016,25.019,24]octacosa-1(27),2,4,6(11),7,9,12,14(28),15,17,19(24),20,22,25-tetradecaene-2,15-dicarboxylic acid
CID 101396201
(3-aminophenyl)-phenylmethanone
CID 17817
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
(8-benzoyl-2,7-dihydroxynaphthalen-1-yl)-phenylmethanone
CID 139061724
anthracene;diphenylmethanone
CID 87408663
(2-oxo-2-pyren-1-ylethyl) benzoate
CID 102263605
phenanthren-2-yl(phenyl)methanone
CID 131857195
1-N-pyren-1-ylpyrene-1,4-diamine
CID 91280609
8-benzoyl-10-methyl-10-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2,4,6,8,12,14,16(20),17-nonaen-11-one
CID 86089963
(8-benzoyl-2,7-dimethylnaphthalen-1-yl)-phenylmethanone
CID 5259949

Frequently Asked Questions

What is the IUPAC name of (2-aminopyren-1-yl)-phenylmethanone?
The IUPAC name of (2-aminopyren-1-yl)-phenylmethanone (CID 154364824) is (2-aminopyren-1-yl)-phenylmethanone.
What is the SMILES notation for (2-aminopyren-1-yl)-phenylmethanone?
The canonical SMILES for (2-aminopyren-1-yl)-phenylmethanone is Nc1cc2ccc3cccc4ccc(c1C(=O)c1ccccc1)c2c34.
What is the InChIKey of (2-aminopyren-1-yl)-phenylmethanone?
The InChIKey is LSIBERRONFSWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15NO/c24-19-13-17-10-9-14-7-4-8-15-11-12-18(21(17)20(14)15)22(19)23(25)16-5-2-1-3-6-16/h1-13H,24H2.
What are the key properties of (2-aminopyren-1-yl)-phenylmethanone?
(2-aminopyren-1-yl)-phenylmethanone has a molecular weight of 321.38 g/mol, XLogP of 5.40, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-aminopyren-1-yl)-phenylmethanone is sourced from PubChem (CID 154364824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).