(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol

C21H28N2O — CID 58255718

IUPAC(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol
SMILESC[C@@H]1Cc2ccccc2CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O/c1-16-11-18-9-5-6-10-19(18)14-23(13-16)15-21(24)20(22)12-17-7-3-2-4-8-17/h2-10,16,20-21,24H,11-15,22H2,1H3/t16-,20+,21-/m1/s1
InChIKeyGJGPDLXNQLNMNS-TYCQWZJGSA-N
MW324.47 g/mol
LogP2.61
Rot. Bonds5

About (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol

(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol (PubChem CID 58255718) has the molecular formula C21H28N2O and a molecular weight of 324.47 g/mol. Its IUPAC name is (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol.

Molecular Properties

Compound Name(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol
PubChem CID58255718
Molecular FormulaC21H28N2O
Molecular Weight324.47 g/mol
Exact Mass324.22
IUPAC Name(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol
SMILESC[C@@H]1Cc2ccccc2CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1
InChIInChI=1S/C21H28N2O/c1-16-11-18-9-5-6-10-19(18)14-23(13-16)15-21(24)20(22)12-17-7-3-2-4-8-17/h2-10,16,20-21,24H,11-15,22H2,1H3/t16-,20+,21-/m1/s1
InChIKeyGJGPDLXNQLNMNS-TYCQWZJGSA-N
XLogP2.61
TPSA49.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.47
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

prop-2-enyl N-[(2S,3R)-3-hydroxy-4-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-1-phenylbutan-2-yl]carbamate
CID 58255706
(3R)-3-amino-4-phenyl-1-pyrrolidin-1-ylbutan-2-ol
CID 143402490
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol
CID 15947125
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;dihydrochloride
CID 15947124
(2S,3R)-3-amino-1-morpholin-4-yl-4-phenylbutan-2-ol;sulfane;dihydrochloride
CID 161196284
(2S,3R)-3-amino-4-phenyl-1-(3-phenylpiperidin-1-yl)butan-2-ol;methane;sulfane;dihydrochloride
CID 158132619
N-[1-[(2S,3S)-3-amino-2-hydroxy-4-phenylbutyl]piperidin-3-yl]acetamide
CID 139013773
(2S,4S,5S)-5-amino-2-(2,3-dihydro-1H-inden-2-yl)-4-hydroxy-6-phenylhexanamide
CID 68898958
3-amino-1-[4-[(4-fluorophenyl)methyl]piperidin-1-yl]-4-phenylbutan-2-ol
CID 22351223
(2S,3R)-3-amino-4-phenylbutane-1,2-diol
CID 11789833
3-amino-4-phenyl-1-[4-[[4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]butan-2-ol
CID 166105707
1-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-3-phenylpropan-2-amine
CID 104959145

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol?
The IUPAC name of (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol (CID 58255718) is (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol.
What is the SMILES notation for (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol?
The canonical SMILES for (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol is C[C@@H]1Cc2ccccc2CN(C[C@@H](O)[C@@H](N)Cc2ccccc2)C1.
What is the InChIKey of (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol?
The InChIKey is GJGPDLXNQLNMNS-TYCQWZJGSA-N. The full InChI is InChI=1S/C21H28N2O/c1-16-11-18-9-5-6-10-19(18)14-23(13-16)15-21(24)20(22)12-17-7-3-2-4-8-17/h2-10,16,20-21,24H,11-15,22H2,1H3/t16-,20+,21-/m1/s1.
What are the key properties of (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol?
(2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol has a molecular weight of 324.47 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-amino-1-[(4R)-4-methyl-1,3,4,5-tetrahydro-2-benzazepin-2-yl]-4-phenylbutan-2-ol is sourced from PubChem (CID 58255718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).