N-[(2-methylpropan-2-yl)oxy]pyren-1-amine

C20H19NO — CID 90999957

IUPACN-[(2-methylpropan-2-yl)oxy]pyren-1-amine
SMILESCC(C)(C)ONc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19NO/c1-20(2,3)22-21-17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,21H,1-3H3
InChIKeyQEJGHRKDAVHDJP-UHFFFAOYSA-N
MW289.38 g/mol
LogP5.73
Rot. Bonds2

About N-[(2-methylpropan-2-yl)oxy]pyren-1-amine

N-[(2-methylpropan-2-yl)oxy]pyren-1-amine (PubChem CID 90999957) has the molecular formula C20H19NO and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[(2-methylpropan-2-yl)oxy]pyren-1-amine.

Molecular Properties

Compound NameN-[(2-methylpropan-2-yl)oxy]pyren-1-amine
PubChem CID90999957
Molecular FormulaC20H19NO
Molecular Weight289.38 g/mol
Exact Mass289.15
IUPAC NameN-[(2-methylpropan-2-yl)oxy]pyren-1-amine
SMILESCC(C)(C)ONc1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C20H19NO/c1-20(2,3)22-21-17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,21H,1-3H3
InChIKeyQEJGHRKDAVHDJP-UHFFFAOYSA-N
XLogP5.73
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500289.38
LogP ≤ 55.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Nitropyrene
CID 21694
2-Aminoanthracene
CID 11937
6-Nitrochrysene
CID 24121
1,6-Dinitropyrene
CID 39184
1,8-Dinitropyrene
CID 39185
4-Nitropyrene
CID 62134
3-Nitrobenzo(a)pyrene
CID 50961
1-Nitrobenzo(a)pyrene
CID 50958
1-Aminopyrene
CID 15352
1-Aminoanthracene
CID 11885
6-Aminochrysene
CID 17534
9-Aminophenanthrene
CID 13695

Frequently Asked Questions

What is the IUPAC name of N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The IUPAC name of N-[(2-methylpropan-2-yl)oxy]pyren-1-amine (CID 90999957) is N-[(2-methylpropan-2-yl)oxy]pyren-1-amine.
What is the SMILES notation for N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The canonical SMILES for N-[(2-methylpropan-2-yl)oxy]pyren-1-amine is CC(C)(C)ONc1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
The InChIKey is QEJGHRKDAVHDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO/c1-20(2,3)22-21-17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,21H,1-3H3.
What are the key properties of N-[(2-methylpropan-2-yl)oxy]pyren-1-amine?
N-[(2-methylpropan-2-yl)oxy]pyren-1-amine has a molecular weight of 289.38 g/mol, XLogP of 5.73, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-methylpropan-2-yl)oxy]pyren-1-amine is sourced from PubChem (CID 90999957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).