(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine

C24H31NO2 — CID 11210772

IUPAC(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine
SMILESCC(C)=CCN(Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H31NO2/c1-19(2)15-16-25(17-20-11-7-5-8-12-20)22-18-26-24(3,4)27-23(22)21-13-9-6-10-14-21/h5-15,22-23H,16-18H2,1-4H3/t22-,23-/m0/s1
InChIKeyGBVDJTGINQEMND-GOTSBHOMSA-N
MW365.52 g/mol
LogP5.35
Rot. Bonds6

About (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine

(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine (PubChem CID 11210772) has the molecular formula C24H31NO2 and a molecular weight of 365.52 g/mol. Its IUPAC name is (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine.

Molecular Properties

Compound Name(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine
PubChem CID11210772
Molecular FormulaC24H31NO2
Molecular Weight365.52 g/mol
Exact Mass365.24
IUPAC Name(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine
SMILESCC(C)=CCN(Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1
InChIInChI=1S/C24H31NO2/c1-19(2)15-16-25(17-20-11-7-5-8-12-20)22-18-26-24(3,4)27-23(22)21-13-9-6-10-14-21/h5-15,22-23H,16-18H2,1-4H3/t22-,23-/m0/s1
InChIKeyGBVDJTGINQEMND-GOTSBHOMSA-N
XLogP5.35
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.52
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine;N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]hydroxylamine
CID 158740131
(4S,5S)-4-[[(4S,5R)-5-azido-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-N,N-dibenzyl-2,2-dimethyl-1,3-dioxan-5-amine
CID 102469806
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-N-oxidomethanamine
CID 100917658
(2R)-N,N-dibenzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropan-1-amine
CID 155444946
benzyl-[(6-hydroxy-2,2-dimethyl-1,3-dioxepan-5-yl)methyl]carbamic acid
CID 66953944
(3R,5R)-3-(dibenzylamino)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]oxolan-2-one
CID 11025339
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylpropyl]hydroxylamine
CID 11425957
(4R)-2,2-dimethyl-4-phenyl-1,3-dioxolane
CID 11344328
4-(dibenzylamino)oxolan-3-ol
CID 130502990
(4S)-4-benzyl-2,2-dimethyl-1,3-dioxolane
CID 14271784
trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
(1S,2R)-N,N-dibenzyl-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methylbut-3-en-1-amine
CID 102426126

Frequently Asked Questions

What is the IUPAC name of (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine?
The IUPAC name of (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine (CID 11210772) is (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine.
What is the SMILES notation for (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine?
The canonical SMILES for (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine is CC(C)=CCN(Cc1ccccc1)[C@H]1COC(C)(C)O[C@H]1c1ccccc1.
What is the InChIKey of (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine?
The InChIKey is GBVDJTGINQEMND-GOTSBHOMSA-N. The full InChI is InChI=1S/C24H31NO2/c1-19(2)15-16-25(17-20-11-7-5-8-12-20)22-18-26-24(3,4)27-23(22)21-13-9-6-10-14-21/h5-15,22-23H,16-18H2,1-4H3/t22-,23-/m0/s1.
What are the key properties of (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine?
(4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine has a molecular weight of 365.52 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-N-benzyl-2,2-dimethyl-N-(3-methylbut-2-enyl)-4-phenyl-1,3-dioxan-5-amine is sourced from PubChem (CID 11210772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).