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

C21H28N2O2 — CID 12072328

IUPACN-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@H](CNCc2ccccc2)O1
InChIInChI=1S/C21H28N2O2/c1-21(2)24-19(15-22-13-17-9-5-3-6-10-17)20(25-21)16-23-14-18-11-7-4-8-12-18/h3-12,19-20,22-23H,13-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyKTTOFKPGYCBPNP-PMACEKPBSA-N
MW340.47 g/mol
LogP3.09
Rot. Bonds8

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

N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (PubChem CID 12072328) has the molecular formula C21H28N2O2 and a molecular weight of 340.47 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
PubChem CID12072328
Molecular FormulaC21H28N2O2
Molecular Weight340.47 g/mol
Exact Mass340.22
IUPAC NameN-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine
SMILESCC1(C)O[C@@H](CNCc2ccccc2)[C@H](CNCc2ccccc2)O1
InChIInChI=1S/C21H28N2O2/c1-21(2)24-19(15-22-13-17-9-5-3-6-10-17)20(25-21)16-23-14-18-11-7-4-8-12-18/h3-12,19-20,22-23H,13-16H2,1-2H3/t19-,20-/m0/s1
InChIKeyKTTOFKPGYCBPNP-PMACEKPBSA-N
XLogP3.09
TPSA42.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine with MolForge

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Related Compounds

(Benzylamino)acetaldehyde diethyl acetal
CID 521961
1-Benzyl-4-(1,4-dioxaspiro[4.5]decan-3-ylmethyl)piperazine
CID 127026552
1,2-Bis(2-benzylaminoethoxy)ethane
CID 12600620
N-benzyl-2-[2-(benzylamino)ethoxy]ethanamine
CID 13126655
(2R,3R)-1,4-bis(benzylamino)butane-2,3-diol
CID 501443
Benzyl[2-(2-methoxyethoxy)ethyl]amine
CID 23009185
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.4]nonan-3-yl)methanamine
CID 75399543
N-[(2,3-dimethylphenyl)methyl]-1-(1,4-dioxaspiro[4.5]decan-3-yl)methanamine
CID 75445606
(2S,3S)-N-benzhydryl-2,3-dimethoxy-pent-4-en-1-amine
CID 127037429
(1R,2S)-N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-(trifluoromethyl)but-3-en-1-amine
CID 11616876
N-benzyl-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4,4-trifluoro-2-methylbut-2-en-1-amine
CID 135018026
(3S,4S)-1-benzyl-3,4-bis(methoxymethoxy)pyrrolidine
CID 15114850

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The IUPAC name of N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine (CID 12072328) is N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The canonical SMILES for N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is CC1(C)O[C@@H](CNCc2ccccc2)[C@H](CNCc2ccccc2)O1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
The InChIKey is KTTOFKPGYCBPNP-PMACEKPBSA-N. The full InChI is InChI=1S/C21H28N2O2/c1-21(2)24-19(15-22-13-17-9-5-3-6-10-17)20(25-21)16-23-14-18-11-7-4-8-12-18/h3-12,19-20,22-23H,13-16H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine?
N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine has a molecular weight of 340.47 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-5-[(benzylamino)methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanamine is sourced from PubChem (CID 12072328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).