2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride

C20H20ClNO — CID 21247318

IUPAC2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
SMILESCC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-13(12-22)21-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,13,21-22H,11-12H2,1H3;1H
InChIKeyYRKHKRMWRYSNRL-UHFFFAOYSA-N
MW325.84 g/mol
LogP4.48
Rot. Bonds4

About 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride

2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride (PubChem CID 21247318) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
PubChem CID21247318
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride
SMILESCC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-13(12-22)21-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,13,21-22H,11-12H2,1H3;1H
InChIKeyYRKHKRMWRYSNRL-UHFFFAOYSA-N
XLogP4.48
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(naphthalen-1-ylmethylamino)propan-1-ol
CID 43499773
(2R,3S)-2-methyl-2-(pyren-1-ylmethylamino)butane-1,3-diol;hydrochloride
CID 86742932
1-N,1-N-diethyl-4-N-(pyren-1-ylmethyl)pentane-1,4-diamine
CID 14762977
(2S)-3-(pyren-1-ylmethylamino)propane-1,2-diol
CID 125479425
(2R)-2-(isoquinolin-5-ylmethylamino)propan-1-ol
CID 94873246
1-(pyren-1-ylmethoxy)propan-2-ol
CID 174567671
1-ethylpyrene;propane
CID 144711239
1-ethylpyrene;methane
CID 142201759
bis(pyren-1-ylmethanamine);dihydrochloride
CID 159102456
(2R)-2-(1H-indol-3-ylmethylamino)propan-1-ol
CID 114985544
N-(pyren-1-ylmethyl)hexanamide
CID 146294504
2-[(2-aminophenyl)methylamino]propan-1-ol
CID 66386252

Frequently Asked Questions

What is the IUPAC name of 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride?
The IUPAC name of 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride (CID 21247318) is 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride?
The canonical SMILES for 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride is CC(CO)NCc1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride?
The InChIKey is YRKHKRMWRYSNRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19NO.ClH/c1-13(12-22)21-11-17-8-7-16-6-5-14-3-2-4-15-9-10-18(17)20(16)19(14)15;/h2-10,13,21-22H,11-12H2,1H3;1H.
What are the key properties of 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride?
2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 4.48, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyren-1-ylmethylamino)propan-1-ol;hydrochloride is sourced from PubChem (CID 21247318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).