pyren-1-ylmethanamine

C17H13N — CID 2794252

IUPACpyren-1-ylmethanamine
SMILESNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H13N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10,18H2
InChIKeyTZNXEWGKCWPLQI-UHFFFAOYSA-N
MW231.30 g/mol
LogP4.04
Rot. Bonds1

About pyren-1-ylmethanamine

pyren-1-ylmethanamine (PubChem CID 2794252) has the molecular formula C17H13N and a molecular weight of 231.30 g/mol. Its IUPAC name is pyren-1-ylmethanamine.

Molecular Properties

Compound Namepyren-1-ylmethanamine
PubChem CID2794252
Molecular FormulaC17H13N
Molecular Weight231.30 g/mol
Exact Mass231.10
IUPAC Namepyren-1-ylmethanamine
SMILESNCc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C17H13N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10,18H2
InChIKeyTZNXEWGKCWPLQI-UHFFFAOYSA-N
XLogP4.04
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 54.04
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

CID 8355
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CID 98089
CID 98089
CID 84474
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CID 3857145
CID 3857145
CID 10219723
CID 10219723
CID 10398175
CID 10398175
CID 2817655
CID 2817655
CID 223156
CID 223156
CID 14950933
CID 14950933
CID 20853
CID 20853
CID 1393977
CID 1393977
CID 3311060
CID 3311060

Frequently Asked Questions

What is the IUPAC name of pyren-1-ylmethanamine?
The IUPAC name of pyren-1-ylmethanamine (CID 2794252) is pyren-1-ylmethanamine.
What is the SMILES notation for pyren-1-ylmethanamine?
The canonical SMILES for pyren-1-ylmethanamine is NCc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of pyren-1-ylmethanamine?
The InChIKey is TZNXEWGKCWPLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N/c18-10-14-7-6-13-5-4-11-2-1-3-12-8-9-15(14)17(13)16(11)12/h1-9H,10,18H2.
What are the key properties of pyren-1-ylmethanamine?
pyren-1-ylmethanamine has a molecular weight of 231.30 g/mol, XLogP of 4.04, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for pyren-1-ylmethanamine is sourced from PubChem (CID 2794252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).