(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine

C23H23N — CID 59961059

IUPAC(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine
SMILESCc1ccccc1[C@@H]1[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N/c1-17-11-9-10-16-21(17)22-18(2)24(22)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-16,18,22-23H,1-2H3/t18-,22-,24?/m0/s1
InChIKeyPINRNINNEDAOPD-OSKVEALZSA-N
MW313.44 g/mol
LogP5.53
Rot. Bonds4

About (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine

(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine (PubChem CID 59961059) has the molecular formula C23H23N and a molecular weight of 313.44 g/mol. Its IUPAC name is (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine.

Molecular Properties

Compound Name(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine
PubChem CID59961059
Molecular FormulaC23H23N
Molecular Weight313.44 g/mol
Exact Mass313.18
IUPAC Name(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine
SMILESCc1ccccc1[C@@H]1[C@H](C)N1C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H23N/c1-17-11-9-10-16-21(17)22-18(2)24(22)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-16,18,22-23H,1-2H3/t18-,22-,24?/m0/s1
InChIKeyPINRNINNEDAOPD-OSKVEALZSA-N
XLogP5.53
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500313.44
LogP ≤ 55.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(2R,3S)-1,2-dimethyl-3-(2-methylphenyl)aziridine
CID 25150642
(2S,3R)-1-benzhydryl-2-methyl-3-propylaziridine
CID 59961058
9,10-dimethyl-11-propan-2-yl-11-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene
CID 156565598
ethyl (2S,5R,6S)-1-benzhydryl-5-hydroxy-6-methylpiperidine-2-carboxylate
CID 15552371
1-benzhydryl-2-methyl-2H-pyridine
CID 100945872
(2R)-1-benzhydryl-2-methylazetidin-3-ol
CID 135395570
(2S,3R)-1-benzhydryl-2-methylazetidin-3-ol
CID 10243988
(1R,2R,4S,5S)-3-methyl-2,4-bis(2-methylphenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 15685658
benzene;1,2-xylene
CID 161464493
2-hydroxy-1-[7-(2-methylphenyl)-1,4-thiazepan-4-yl]-2-phenylethanone
CID 90631305
(1R)-3-[(2R,4R)-2-methyl-4-(2-methylphenyl)pyrrolidin-1-yl]-1-phenylpropan-1-ol
CID 124735982
methane;1-methyl-2-(2,3,4,5,6-pentakis-phenylcyclohexyl)benzene
CID 142322094

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine?
The IUPAC name of (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine (CID 59961059) is (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine.
What is the SMILES notation for (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine?
The canonical SMILES for (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine is Cc1ccccc1[C@@H]1[C@H](C)N1C(c1ccccc1)c1ccccc1.
What is the InChIKey of (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine?
The InChIKey is PINRNINNEDAOPD-OSKVEALZSA-N. The full InChI is InChI=1S/C23H23N/c1-17-11-9-10-16-21(17)22-18(2)24(22)23(19-12-5-3-6-13-19)20-14-7-4-8-15-20/h3-16,18,22-23H,1-2H3/t18-,22-,24?/m0/s1.
What are the key properties of (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine?
(2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine has a molecular weight of 313.44 g/mol, XLogP of 5.53, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-1-benzhydryl-2-methyl-3-(2-methylphenyl)aziridine is sourced from PubChem (CID 59961059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).