5-methylpyren-1-amine

C17H13N — CID 23131220

IUPAC5-methylpyren-1-amine
SMILESCc1cc2ccc(N)c3ccc4cccc1c4c23
InChIInChI=1S/C17H13N/c1-10-9-12-6-8-15(18)14-7-5-11-3-2-4-13(10)16(11)17(12)14/h2-9H,18H2,1H3
InChIKeyWDDKVHLJHODESI-UHFFFAOYSA-N
MW231.30 g/mol
LogP4.47
Rot. Bonds

About 5-methylpyren-1-amine

5-methylpyren-1-amine (PubChem CID 23131220) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is 5-methylpyren-1-amine.

Molecular Properties

Compound Name5-methylpyren-1-amine
PubChem CID23131220
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Name5-methylpyren-1-amine
SMILESCc1cc2ccc(N)c3ccc4cccc1c4c23
InChIInChI=1S/C17H13N/c1-10-9-12-6-8-15(18)14-7-5-11-3-2-4-13(10)16(11)17(12)14/h2-9H,18H2,1H3
InChIKeyWDDKVHLJHODESI-UHFFFAOYSA-N
XLogP4.47
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

pyren-1-amine
CID 15352
pyren-1-amine;pyrene-1,3-diamine;pyrene-1,6-diamine;pyrene-1,8-diamine
CID 175402648
4,10-dimethylpyrene
CID 91667650
10-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 24939091
1,2-dimethylpyrene;ethane
CID 143986089
4,21-difluoro-9-methylpentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,9,12,15,17(22),18,20-undecaene
CID 23236126
3,8-dimethylpyrene-1,6-diamine
CID 163838926
1-methoxy-8-methylnaphthalen-2-amine
CID 115017290
3-methyl-1,6-dinaphthalen-1-ylpyrene
CID 142716789
4-methylnaphthalene-1,2,8-triamine
CID 57467784
1-N-pyren-1-ylpyrene-1,4-diamine
CID 91280609
1,9-dimethylpyren-4-ol
CID 54708781

Frequently Asked Questions

What is the IUPAC name of 5-methylpyren-1-amine?
The IUPAC name of 5-methylpyren-1-amine (CID 23131220) is 5-methylpyren-1-amine.
What is the SMILES notation for 5-methylpyren-1-amine?
The canonical SMILES for 5-methylpyren-1-amine is Cc1cc2ccc(N)c3ccc4cccc1c4c23.
What is the InChIKey of 5-methylpyren-1-amine?
The InChIKey is WDDKVHLJHODESI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c1-10-9-12-6-8-15(18)14-7-5-11-3-2-4-13(10)16(11)17(12)14/h2-9H,18H2,1H3.
What are the key properties of 5-methylpyren-1-amine?
5-methylpyren-1-amine has a molecular weight of 231.30 g/mol, XLogP of 4.47, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylpyren-1-amine is sourced from PubChem (CID 23131220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).