(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol

C22H23NO — CID 171266336

IUPAC(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23NO/c1-22(2,3)21(24)20(23)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21,24H,23H2,1-3H3/t20-,21-/m1/s1
InChIKeyTWVMSKOSHDWWLD-NHCUHLMSSA-N
MW317.43 g/mol
LogP4.99
Rot. Bonds2

About (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol

(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol (PubChem CID 171266336) has the molecular formula C22H23NO and a molecular weight of 317.43 g/mol. Its IUPAC name is (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol.

Molecular Properties

Compound Name(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
PubChem CID171266336
Molecular FormulaC22H23NO
Molecular Weight317.43 g/mol
Exact Mass317.18
IUPAC Name(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol
SMILESCC(C)(C)[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34
InChIInChI=1S/C22H23NO/c1-22(2,3)21(24)20(23)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21,24H,23H2,1-3H3/t20-,21-/m1/s1
InChIKeyTWVMSKOSHDWWLD-NHCUHLMSSA-N
XLogP4.99
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 54.99
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

(2R,3R)-3-amino-1,1,1-trifluoro-3-pyren-1-ylpropan-2-ol
CID 171266338
(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,2S)-1-amino-1-pyren-1-ylhexan-2-ol;hydrochloride
CID 171266345
1-pyren-1-ylpropan-1-amine
CID 57432894
1-pyren-1-ylpropan-1-amine;hydrochloride
CID 57432893
1-[2,6-dimethyl-3,5-di(propan-2-yl)heptan-4-yl]pyrene
CID 102523746
(1R,2S)-1-amino-1-(1H-indol-4-yl)-3,3-dimethylbutan-2-ol;hydrochloride
CID 171262561
(1R)-1-pyren-1-ylbutan-1-amine;hydrochloride
CID 171216824
(1S)-2,2,3,3,3-pentafluoro-1-pyren-1-ylpropan-1-amine;hydrochloride
CID 171312055
3-pyren-1-ylbutan-2-one
CID 129287617
(1R)-4-methyl-1-pyren-1-ylpentan-1-amine;hydrochloride
CID 171216860

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol?
The IUPAC name of (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol (CID 171266336) is (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol.
What is the SMILES notation for (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol?
The canonical SMILES for (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol is CC(C)(C)[C@H](O)[C@H](N)c1ccc2ccc3cccc4ccc1c2c34.
What is the InChIKey of (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol?
The InChIKey is TWVMSKOSHDWWLD-NHCUHLMSSA-N. The full InChI is InChI=1S/C22H23NO/c1-22(2,3)21(24)20(23)17-12-10-15-8-7-13-5-4-6-14-9-11-16(17)19(15)18(13)14/h4-12,20-21,24H,23H2,1-3H3/t20-,21-/m1/s1.
What are the key properties of (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol?
(1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol has a molecular weight of 317.43 g/mol, XLogP of 4.99, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-amino-3,3-dimethyl-1-pyren-1-ylbutan-2-ol is sourced from PubChem (CID 171266336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).