(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol

C20H23NO — CID 171270484

IUPAC(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H23NO/c1-2-3-12-19(22)20(21)18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13,19-20,22H,2-3,12,21H2,1H3/t19-,20+/m1/s1
InChIKeyPTGRESBLMHJFRR-UXHICEINSA-N
MW293.41 g/mol
LogP4.54
Rot. Bonds5

About (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol

(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol (PubChem CID 171270484) has the molecular formula C20H23NO and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol.

Molecular Properties

Compound Name(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
PubChem CID171270484
Molecular FormulaC20H23NO
Molecular Weight293.41 g/mol
Exact Mass293.18
IUPAC Name(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol
SMILESCCCC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C20H23NO/c1-2-3-12-19(22)20(21)18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13,19-20,22H,2-3,12,21H2,1H3/t19-,20+/m1/s1
InChIKeyPTGRESBLMHJFRR-UXHICEINSA-N
XLogP4.54
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 54.54
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-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487
(1S,2R)-1-amino-3-methyl-1-phenanthren-9-ylpentan-2-ol
CID 171270480
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
(1R,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
(1R)-1-phenanthren-9-ylbutane-1,4-diamine
CID 171212804
(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
2-[(1R,2S)-1-amino-2-hydroxyhexyl]benzene-1,4-diol
CID 171261389
2-amino-2-phenanthren-9-ylethanol
CID 77130155
(1S,2R)-2-amino-1-cyclopentyl-2-phenanthren-9-ylethanol
CID 171264796
(1R,2S)-1-amino-1-(4-methylnaphthalen-1-yl)pentan-2-ol;hydrochloride
CID 171263797
2-(pentylamino)-1-phenanthren-9-ylethanol;hydrochloride
CID 90669723
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol?
The IUPAC name of (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol (CID 171270484) is (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol.
What is the SMILES notation for (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol?
The canonical SMILES for (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol is CCCC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12.
What is the InChIKey of (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol?
The InChIKey is PTGRESBLMHJFRR-UXHICEINSA-N. The full InChI is InChI=1S/C20H23NO/c1-2-3-12-19(22)20(21)18-13-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18/h4-11,13,19-20,22H,2-3,12,21H2,1H3/t19-,20+/m1/s1.
What are the key properties of (1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol?
(1S,2R)-1-amino-1-phenanthren-9-ylhexan-2-ol has a molecular weight of 293.41 g/mol, XLogP of 4.54, 5 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-phenanthren-9-ylhexan-2-ol is sourced from PubChem (CID 171270484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).