(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride

C21H26ClNO — CID 171260723

IUPAC(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-14(2)11-12-19(23)21(22)20-17-9-5-3-7-15(17)13-16-8-4-6-10-18(16)20;/h3-10,13-14,19,21,23H,11-12,22H2,1-2H3;1H/t19-,21-;/m0./s1
InChIKeyVYOUVPSOKGBILY-RQBPZYBGSA-N
MW343.90 g/mol
LogP5.21
Rot. Bonds5

About (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride

(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride (PubChem CID 171260723) has the molecular formula C21H26ClNO and a molecular weight of 343.90 g/mol. Its IUPAC name is (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride.

Molecular Properties

Compound Name(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
PubChem CID171260723
Molecular FormulaC21H26ClNO
Molecular Weight343.90 g/mol
Exact Mass343.17
IUPAC Name(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride
SMILESCC(C)CC[C@H](O)[C@H](N)c1c2ccccc2cc2ccccc12.Cl
InChIInChI=1S/C21H25NO.ClH/c1-14(2)11-12-19(23)21(22)20-17-9-5-3-7-15(17)13-16-8-4-6-10-18(16)20;/h3-10,13-14,19,21,23H,11-12,22H2,1-2H3;1H/t19-,21-;/m0./s1
InChIKeyVYOUVPSOKGBILY-RQBPZYBGSA-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_2', 'substructure': 'N/A'}

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Related Compounds

(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol
CID 171260722
(1R,2S)-1-amino-1-(2-methoxynaphthalen-1-yl)-5-methylhexan-2-ol;hydrochloride
CID 171264846
(1S,2R)-1-amino-5-methyl-1-phenanthren-9-ylhexan-2-ol;hydrochloride
CID 171270487
(1R,2S)-1-amino-1-(2,6-difluorophenyl)-5-methylhexan-2-ol;hydrochloride
CID 171262192
2-[(1R,2S)-1-amino-2-hydroxy-5-methylhexyl]benzene-1,3,5-triol
CID 171266400
(1S,2R)-1-amino-1-(2,6-dimethoxyphenyl)-5-methylhexan-2-ol
CID 171267104
(1S,2R)-1-amino-5-methyl-1-pyren-1-ylhexan-2-ol
CID 171272008
(1R,2S)-1-amino-5-methyl-1-(2,3,4,5,6-pentamethylphenyl)hexan-2-ol
CID 171265016
(1R,2S)-1-amino-1-(2-iodophenyl)-5-methylhexan-2-ol
CID 171264246
1-[(1R,2S)-1-amino-2-hydroxypropyl]naphthalen-2-ol;hydrochloride
CID 171264640
(1S,2R)-1-amino-5-methyl-1-(2,4,6-trimethoxyphenyl)hexan-2-ol;hydrochloride
CID 171267048
(1R,2S)-1-amino-1-(2,6-difluoro-3-methylphenyl)-5-methylhexan-2-ol;hydrochloride
CID 171264116

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride?
The IUPAC name of (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride (CID 171260723) is (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride.
What is the SMILES notation for (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride?
The canonical SMILES for (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride is CC(C)CC[C@H](O)[C@H](N)c1c2ccccc2cc2ccccc12.Cl.
What is the InChIKey of (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride?
The InChIKey is VYOUVPSOKGBILY-RQBPZYBGSA-N. The full InChI is InChI=1S/C21H25NO.ClH/c1-14(2)11-12-19(23)21(22)20-17-9-5-3-7-15(17)13-16-8-4-6-10-18(16)20;/h3-10,13-14,19,21,23H,11-12,22H2,1-2H3;1H/t19-,21-;/m0./s1.
What are the key properties of (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride?
(1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-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 (1R,2S)-1-amino-1-anthracen-9-yl-5-methylhexan-2-ol;hydrochloride is sourced from PubChem (CID 171260723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).