N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine

C21H27NO3 — CID 11501033

IUPACN-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C21H27NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyXZDYLHFGHYQEKW-PMACEKPBSA-N
MW341.45 g/mol
LogP3.51
Rot. Bonds8

About N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine

N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine (PubChem CID 11501033) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine
PubChem CID11501033
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC NameN-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@H](COCc2ccccc2)O1
InChIInChI=1S/C21H27NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyXZDYLHFGHYQEKW-PMACEKPBSA-N
XLogP3.51
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Dexoxadrol Hydrochloride
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cis-rac-N-Benzyl-2-(2-phenyl-1,3-dioxan-4-yl)ethan-1-amine
CID 53304342
G922A8S2QV
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Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine (CID 11501033) is N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine is CC1(C)O[C@@H](CNCc2ccccc2)[C@H](COCc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine?
The InChIKey is XZDYLHFGHYQEKW-PMACEKPBSA-N. The full InChI is InChI=1S/C21H27NO3/c1-21(2)24-19(14-22-13-17-9-5-3-6-10-17)20(25-21)16-23-15-18-11-7-4-8-12-18/h3-12,19-20,22H,13-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine?
N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine has a molecular weight of 341.45 g/mol, XLogP of 3.51, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 11501033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).