(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride

C20H20ClNO — CID 171271987

IUPAC(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-2-17(22)20(21)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)19(14)18(12)13;/h3-11,17,20,22H,2,21H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyRBZHRPUYGLZYJX-XLCHORMMSA-N
MW325.84 g/mol
LogP4.78
Rot. Bonds3

About (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride

(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride (PubChem CID 171271987) has the molecular formula C20H20ClNO and a molecular weight of 325.84 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
PubChem CID171271987
Molecular FormulaC20H20ClNO
Molecular Weight325.84 g/mol
Exact Mass325.12
IUPAC Name(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
SMILESCC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C20H19NO.ClH/c1-2-17(22)20(21)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)19(14)18(12)13;/h3-11,17,20,22H,2,21H2,1H3;1H/t17-,20+;/m1./s1
InChIKeyRBZHRPUYGLZYJX-XLCHORMMSA-N
XLogP4.78
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.84
LogP ≤ 54.78
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

(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1R,2S)-1-amino-1-naphthalen-1-ylbutan-2-ol
CID 171161126
1-pyren-1-ylpropan-1-amine
CID 57432894
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(2R,3R)-3-amino-1,1,1-trifluoro-3-pyren-1-ylpropan-2-ol
CID 171266338
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860
(1R,2S)-1-amino-1-(3-fluoro-2-methoxyphenyl)butan-2-ol;hydrochloride
CID 171261502
(1R,2S)-1-amino-1-(2-fluorophenyl)butan-2-ol;hydrochloride
CID 171160706
(1S,2R)-1-amino-1-(2-iodophenyl)butan-2-ol;hydrochloride
CID 171269904

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride (CID 171271987) is (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride is CC[C@@H](O)[C@@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride?
The InChIKey is RBZHRPUYGLZYJX-XLCHORMMSA-N. The full InChI is InChI=1S/C20H19NO.ClH/c1-2-17(22)20(21)16-11-9-14-7-6-12-4-3-5-13-8-10-15(16)19(14)18(12)13;/h3-11,17,20,22H,2,21H2,1H3;1H/t17-,20+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride?
(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride has a molecular weight of 325.84 g/mol, XLogP of 4.78, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride is sourced from PubChem (CID 171271987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).