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

C20H31NO2 — CID 11067094

IUPACN-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-4-5-6-7-11-14-18-19(23-20(2,3)22-18)16-21-15-17-12-9-8-10-13-17/h8-10,12-13,16,18-19H,4-7,11,14-15H2,1-3H3/b21-16+/t18-,19-/m0/s1
InChIKeyFDYDWEZUWHIBMG-RBIDETCASA-N
MW317.47 g/mol
LogP5.14
Rot. Bonds9

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

N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (PubChem CID 11067094) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.

Molecular Properties

Compound NameN-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
PubChem CID11067094
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC NameN-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine
SMILESCCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=N/Cc1ccccc1
InChIInChI=1S/C20H31NO2/c1-4-5-6-7-11-14-18-19(23-20(2,3)22-18)16-21-15-17-12-9-8-10-13-17/h8-10,12-13,16,18-19H,4-7,11,14-15H2,1-3H3/b21-16+/t18-,19-/m0/s1
InChIKeyFDYDWEZUWHIBMG-RBIDETCASA-N
XLogP5.14
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.47
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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

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Related Compounds

(4R,5R)-4-heptyl-2,2-dimethyl-5-(2-phenylmethoxyethyl)-1,3-dioxolane
CID 56594681
(4S,5S)-4-ethenyl-5-hexyl-2,2-dimethyl-1,3-dioxolane
CID 11020214
2,2-dimethyl-4,5-dioctyl-1,3-dioxolane
CID 18920475
(4S,5R)-2,2-dimethyl-5-pentyl-1,3-dioxolane-4-carbaldehyde
CID 14238905
3-[(4R,5S)-5-decyl-2,2-dimethyl-1,3-dioxolan-4-yl]propyl-triphenylphosphanium
CID 10604506
(4R,6R)-2,2-dimethyl-4-(2-phenylethyl)-6-undecyl-1,3-dioxane
CID 102467906
(E)-3-[(4S,5R)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]prop-2-en-1-ol
CID 71812938
4-heptyl-2,2-dimethyl-5-propyl-1,3-dioxolane
CID 91277761
N-benzyldecan-1-imine
CID 11276634
1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine
CID 101471911
(E,3S)-1-[(4S,5S)-2,2-dimethyl-5-tetradecyl-1,3-dioxolan-4-yl]pent-1-en-3-ol
CID 25170830
(4S,5S)-2,2-dimethyl-4,5-bis(2-phenylethyl)-1,3-dioxolane
CID 15482722

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The IUPAC name of N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine (CID 11067094) is N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine.
What is the SMILES notation for N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The canonical SMILES for N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is CCCCCCC[C@@H]1OC(C)(C)O[C@H]1/C=N/Cc1ccccc1.
What is the InChIKey of N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
The InChIKey is FDYDWEZUWHIBMG-RBIDETCASA-N. The full InChI is InChI=1S/C20H31NO2/c1-4-5-6-7-11-14-18-19(23-20(2,3)22-18)16-21-15-17-12-9-8-10-13-17/h8-10,12-13,16,18-19H,4-7,11,14-15H2,1-3H3/b21-16+/t18-,19-/m0/s1.
What are the key properties of N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine?
N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine has a molecular weight of 317.47 g/mol, XLogP of 5.14, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[(4S,5S)-5-heptyl-2,2-dimethyl-1,3-dioxolan-4-yl]methanimine is sourced from PubChem (CID 11067094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).