(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol

C26H21NO — CID 139186315

IUPAC(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
SMILESC[C@H](/N=C/c1ccc2ccc3cccc4ccc1c2c34)[C@H](O)c1ccccc1
InChIInChI=1S/C26H21NO/c1-17(26(28)21-6-3-2-4-7-21)27-16-22-13-12-20-11-10-18-8-5-9-19-14-15-23(22)25(20)24(18)19/h2-17,26,28H,1H3/b27-16+/t17-,26-/m0/s1
InChIKeyBSMGXLNCGIQRMX-DQNJRCKUSA-N
MW363.46 g/mol
LogP6.12
Rot. Bonds4

About (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol

(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol (PubChem CID 139186315) has the molecular formula C26H21NO and a molecular weight of 363.46 g/mol. Its IUPAC name is (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol.

Molecular Properties

Compound Name(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
PubChem CID139186315
Molecular FormulaC26H21NO
Molecular Weight363.46 g/mol
Exact Mass363.16
IUPAC Name(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol
SMILESC[C@H](/N=C/c1ccc2ccc3cccc4ccc1c2c34)[C@H](O)c1ccccc1
InChIInChI=1S/C26H21NO/c1-17(26(28)21-6-3-2-4-7-21)27-16-22-13-12-20-11-10-18-8-5-9-19-14-15-23(22)25(20)24(18)19/h2-17,26,28H,1H3/b27-16+/t17-,26-/m0/s1
InChIKeyBSMGXLNCGIQRMX-DQNJRCKUSA-N
XLogP6.12
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.46
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[Cyclohexyl(2-hydroxyethyl)amino]-1-phenanthren-9-ylethanol
CID 90669667
1-[3,5-Bis(trifluoromethyl)phenyl]-2-[[2-(2-ethyl-4-fluoro-5-propan-2-ylphenyl)-5-(trifluoromethyl)phenyl]methylideneamino]propan-1-ol
CID 144670134
(2S)-2-(naphthalen-1-ylmethylideneamino)-1,1,2-triphenylethanol
CID 11524736
2-[(Naphthalen-1-ylmethylene)amino]-1-phenylethan1-ol
CID 134159652
(2R,3S)-2-(benzhydrylideneamino)-1-naphthalen-1-yl-3-phenylpentan-3-ol
CID 135055317
(2R,3R)-2-(benzhydrylideneamino)-1-naphthalen-1-yl-3-phenylpentan-3-ol
CID 135055491
(2S)-2-[[3-[[(2S)-1-hydroxy-4-methyl-1,1-diphenylpentan-2-yl]iminomethyl]phenyl]methylideneamino]-4-methyl-1,1-diphenylpentan-1-ol
CID 139240572
(12R,13S)-13-[(E)-2-(benzhydrylideneamino)ethenyl]pentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,9,15,17,19,21-decaen-12-ol
CID 155931216
(2S,3S)-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-(naphthalen-2-ylmethylideneamino)-1-phenylundecan-3-ol
CID 101464203
1-(3-benzyl-4,5-dihydro-3H-2-benzazepin-8-yl)-2,2,2-trifluoro-1-naphthalen-1-ylethanol
CID 162582563
2-Amino-1-(2-naphthalen-2-ylphenyl)propan-1-ol
CID 11231243
8-(1-hydroxy-3-methylbutyl)-6-[(E)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-7-yl)ethenyl]naphthalene-2-carbonitrile
CID 18680109

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol?
The IUPAC name of (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol (CID 139186315) is (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol.
What is the SMILES notation for (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol?
The canonical SMILES for (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol is C[C@H](/N=C/c1ccc2ccc3cccc4ccc1c2c34)[C@H](O)c1ccccc1.
What is the InChIKey of (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol?
The InChIKey is BSMGXLNCGIQRMX-DQNJRCKUSA-N. The full InChI is InChI=1S/C26H21NO/c1-17(26(28)21-6-3-2-4-7-21)27-16-22-13-12-20-11-10-18-8-5-9-19-14-15-23(22)25(20)24(18)19/h2-17,26,28H,1H3/b27-16+/t17-,26-/m0/s1.
What are the key properties of (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol?
(1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol has a molecular weight of 363.46 g/mol, XLogP of 6.12, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S)-1-phenyl-2-(pyren-1-ylmethylideneamino)propan-1-ol is sourced from PubChem (CID 139186315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).