N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine

C17H24N2O4 — CID 177410460

IUPACN-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine
SMILESCN(C)/N=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2)22-15-14(20-11-12-8-6-5-7-9-12)13(10-18-19(3)4)21-16(15)23-17/h5-10,13-16H,11H2,1-4H3/b18-10+/t13-,14+,15-,16-/m1/s1
InChIKeyDUTUNBIJQRUTNN-BDCMSDNTSA-N
MW320.39 g/mol
LogP2.00
Rot. Bonds5

About N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine

N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine (PubChem CID 177410460) has the molecular formula C17H24N2O4 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine.

Molecular Properties

Compound NameN-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine
PubChem CID177410460
Molecular FormulaC17H24N2O4
Molecular Weight320.39 g/mol
Exact Mass320.17
IUPAC NameN-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine
SMILESCN(C)/N=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1
InChIInChI=1S/C17H24N2O4/c1-17(2)22-15-14(20-11-12-8-6-5-7-9-12)13(10-18-19(3)4)21-16(15)23-17/h5-10,13-16H,11H2,1-4H3/b18-10+/t13-,14+,15-,16-/m1/s1
InChIKeyDUTUNBIJQRUTNN-BDCMSDNTSA-N
XLogP2.00
TPSA52.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 10926911
(NE)-N-[[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]methylidene]hydroxylamine
CID 10912415
1-[(3aS,4S,6R,6aS)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-N-benzylmethanimine oxide
CID 134851526
(E,2R)-2-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134874892
(E,2R)-2-phenylmethoxy-N-pyrrolidin-1-yl-2-[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]ethanimine
CID 134874952
(E,2S)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxy-N-pyrrolidin-1-ylethanimine
CID 134875011
N-methyl-N-[(E)-2-(phenylmethoxymethoxy)heptylideneamino]methanamine
CID 134877011
1-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877388
1-[(3aR,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-N-benzylmethanimine oxide
CID 134877421
N-methyl-N-[(E)-[(2S,4S)-4-phenylmethoxy-1,3-dioxan-2-yl]methylideneamino]methanamine
CID 134883782
(1S,2E)-1-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-pyrrolidin-1-yliminoethanol
CID 134923261
1-[(4S,5S)-2,2-dimethyl-5-(phenylmethoxymethyl)-1,3-dioxolan-4-yl]-N-methylmethanimine oxide
CID 134924671

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine?
The IUPAC name of N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine (CID 177410460) is N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine.
What is the SMILES notation for N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine?
The canonical SMILES for N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine is CN(C)/N=C/[C@H]1O[C@@H]2OC(C)(C)O[C@@H]2[C@H]1OCc1ccccc1.
What is the InChIKey of N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine?
The InChIKey is DUTUNBIJQRUTNN-BDCMSDNTSA-N. The full InChI is InChI=1S/C17H24N2O4/c1-17(2)22-15-14(20-11-12-8-6-5-7-9-12)13(10-18-19(3)4)21-16(15)23-17/h5-10,13-16H,11H2,1-4H3/b18-10+/t13-,14+,15-,16-/m1/s1.
What are the key properties of N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine?
N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine has a molecular weight of 320.39 g/mol, XLogP of 2.00, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methylideneamino]-N-methylmethanamine is sourced from PubChem (CID 177410460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).