(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine

C23H32N2O2 — CID 57286848

IUPAC(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18/h5-12,19-22H,13-14,24-25H2,1-4H3/t19-,20-,21+,22+/m1/s1
InChIKeyTVCUJSIPCQWSDQ-CZYKHXBRSA-N
MW368.52 g/mol
LogP3.26
Rot. Bonds6

About (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine

(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine (PubChem CID 57286848) has the molecular formula C23H32N2O2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine
PubChem CID57286848
Molecular FormulaC23H32N2O2
Molecular Weight368.52 g/mol
Exact Mass368.25
IUPAC Name(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine
SMILESCc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1
InChIInChI=1S/C23H32N2O2/c1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18/h5-12,19-22H,13-14,24-25H2,1-4H3/t19-,20-,21+,22+/m1/s1
InChIKeyTVCUJSIPCQWSDQ-CZYKHXBRSA-N
XLogP3.26
TPSA70.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine (CID 57286848) is (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine is Cc1ccc(C[C@@H](N)[C@@H]2OC(C)(C)O[C@H]2[C@H](N)Cc2ccc(C)cc2)cc1.
What is the InChIKey of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine?
The InChIKey is TVCUJSIPCQWSDQ-CZYKHXBRSA-N. The full InChI is InChI=1S/C23H32N2O2/c1-15-5-9-17(10-6-15)13-19(24)21-22(27-23(3,4)26-21)20(25)14-18-11-7-16(2)8-12-18/h5-12,19-22H,13-14,24-25H2,1-4H3/t19-,20-,21+,22+/m1/s1.
What are the key properties of (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine?
(1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine has a molecular weight of 368.52 g/mol, XLogP of 3.26, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(4S,5S)-5-[(1R)-1-amino-2-(4-methylphenyl)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(4-methylphenyl)ethanamine is sourced from PubChem (CID 57286848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).