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

C22H24ClNO — CID 171266345

IUPAC(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C22H23NO.ClH/c1-2-3-7-19(24)22(23)18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15;/h4-6,8-13,19,22,24H,2-3,7,23H2,1H3;1H/t19-,22+;/m0./s1
InChIKeyNDPZNZFGLAEVLH-MGBOEYOKSA-N
MW353.89 g/mol
LogP5.56
Rot. Bonds5

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

(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride (PubChem CID 171266345) has the molecular formula C22H24ClNO and a molecular weight of 353.89 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
PubChem CID171266345
Molecular FormulaC22H24ClNO
Molecular Weight353.89 g/mol
Exact Mass353.15
IUPAC Name(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
SMILESCCCC[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl
InChIInChI=1S/C22H23NO.ClH/c1-2-3-7-19(24)22(23)18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15;/h4-6,8-13,19,22,24H,2-3,7,23H2,1H3;1H/t19-,22+;/m0./s1
InChIKeyNDPZNZFGLAEVLH-MGBOEYOKSA-N
XLogP5.56
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.89
LogP ≤ 55.56
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

(1S,2R)-1-amino-1-pyren-1-ylbutan-2-ol;hydrochloride
CID 171271987
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
CID 171270484
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
CID 171266336
(1S,2R)-1-amino-1-(3-fluoro-2-methoxyphenyl)hexan-2-ol;hydrochloride
CID 171267207
1-pyren-1-ylpropan-1-amine
CID 57432894
(1S,2R)-1-amino-1-(1H-indol-4-yl)hexan-2-ol
CID 171268241
(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
2-[(1S,2R)-1-amino-2-hydroxyhexyl]-6-bromophenol
CID 171267578

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride (CID 171266345) is (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride is CCCC[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride?
The InChIKey is NDPZNZFGLAEVLH-MGBOEYOKSA-N. The full InChI is InChI=1S/C22H23NO.ClH/c1-2-3-7-19(24)22(23)18-13-11-16-9-8-14-5-4-6-15-10-12-17(18)21(16)20(14)15;/h4-6,8-13,19,22,24H,2-3,7,23H2,1H3;1H/t19-,22+;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride has a molecular weight of 353.89 g/mol, XLogP of 5.56, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171266345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).