(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride

C21H26ClNO — CID 171270487

IUPAC(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-14(2)11-12-20(23)21(22)19-13-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19;/h3-10,13-14,20-21,23H,11-12,22H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyRVXMRWCOHKKZKS-BHDTVMLSSA-N
MW343.90 g/mol
LogP5.21
Rot. Bonds5

About (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride

(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride (PubChem CID 171270487) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
PubChem CID171270487
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-14(2)11-12-20(23)21(22)19-13-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19;/h3-10,13-14,20-21,23H,11-12,22H2,1-2H3;1H/t20-,21+;/m1./s1
InChIKeyRVXMRWCOHKKZKS-BHDTVMLSSA-N
XLogP5.21
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.90
LogP ≤ 55.21
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-phenanthren-9-ylhexan-2-ol
CID 171270484
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
CID 171260723
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
(1S,2R)-1-amino-3-methyl-1-phenanthren-9-ylpentan-2-ol
CID 171270480
(1S)-3-methyl-1-phenanthren-9-ylbutan-1-amine
CID 171232441
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1S)-1-phenanthren-9-ylbutan-1-amine
CID 171232433
(1R,2S)-1-amino-1-(2-methoxynaphthalen-1-yl)-5-methylhexan-2-ol;hydrochloride
CID 171264846
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
(3S)-3-amino-3-phenanthren-9-ylpropan-1-ol
CID 171232475
2-amino-2-phenanthren-9-ylethanol
CID 77130155
(1S,2R)-1-amino-1-(2-tert-butylsulfanylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171271234

Frequently Asked Questions

What is the IUPAC name of (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride?
The IUPAC name of (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride (CID 171270487) is (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride?
The canonical SMILES for (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride is CC(C)CC[C@@H](O)[C@@H](N)c1cc2ccccc2c2ccccc12.Cl.
What is the InChIKey of (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride?
The InChIKey is RVXMRWCOHKKZKS-BHDTVMLSSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-14(2)11-12-20(23)21(22)19-13-15-7-3-4-8-16(15)17-9-5-6-10-18(17)19;/h3-10,13-14,20-21,23H,11-12,22H2,1-2H3;1H/t20-,21+;/m1./s1.
What are the key properties of (1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride?
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride has a molecular weight of 343.90 g/mol, XLogP of 5.21, 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-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171270487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).