N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine

C16H22N2O2 — CID 10869496

IUPACN-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine
SMILESC=CC[C@@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N(C)C
InChIInChI=1S/C16H22N2O2/c1-5-9-14-15(17-18(3)4)12(2)19-16(20-14)13-10-7-6-8-11-13/h5-8,10-12,14,16H,1,9H2,2-4H3/b17-15+/t12-,14+,16+/m1/s1
InChIKeyXECJDOCUMBRAPA-JADMSSCESA-N
MW274.36 g/mol
LogP2.98
Rot. Bonds4

About N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine

N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine (PubChem CID 10869496) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine.

Molecular Properties

Compound NameN-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine
PubChem CID10869496
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC NameN-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine
SMILESC=CC[C@@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N(C)C
InChIInChI=1S/C16H22N2O2/c1-5-9-14-15(17-18(3)4)12(2)19-16(20-14)13-10-7-6-8-11-13/h5-8,10-12,14,16H,1,9H2,2-4H3/b17-15+/t12-,14+,16+/m1/s1
InChIKeyXECJDOCUMBRAPA-JADMSSCESA-N
XLogP2.98
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(E)-2-phenylmethoxyheptylideneamino]methanamine
CID 134877010
N-methyl-N-[(E)-2-(phenylmethoxymethoxy)heptylideneamino]methanamine
CID 134877011
N-methyl-N-[(E)-[(2S,4S)-4-trityloxy-1,3-dioxan-2-yl]methylideneamino]methanamine
CID 134883603
N-methyl-N-[(E)-[(2S,4S)-4-phenylmethoxy-1,3-dioxan-2-yl]methylideneamino]methanamine
CID 134883782
5-[(1S)-1-phenylbutoxy]-3-propyl-4,5-dihydro-1,2-oxazole
CID 10422777
(4R,5S)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane
CID 56620094
(4R)-5-azido-4-oct-1-enyl-2-phenyl-1,3-dioxane
CID 57197982
N-[[6-[methoxy(phenyl)methylidene]cyclohex-3-en-1-ylidene]amino]-N-methylmethanamine
CID 57239067
(4R,5S)-5-azido-4-pent-1-enyl-2-phenyl-1,3-dioxane
CID 57267080
N-[1-(5-methyl-2-phenyl-1,3-dioxan-5-yl)ethylidene]hydroxylamine
CID 88755726
N-[[6-[methoxy(phenyl)methylidene]cyclohex-2-en-1-ylidene]amino]-N-methylmethanamine
CID 91464005
N-[2-(6-methoxy-4-phenylmethoxyoxan-2-yl)ethyl]propan-2-imine
CID 123501714

Frequently Asked Questions

What is the IUPAC name of N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine?
The IUPAC name of N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine (CID 10869496) is N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine.
What is the SMILES notation for N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine?
The canonical SMILES for N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine is C=CC[C@@H]1O[C@@H](c2ccccc2)O[C@H](C)/C1=N\N(C)C.
What is the InChIKey of N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine?
The InChIKey is XECJDOCUMBRAPA-JADMSSCESA-N. The full InChI is InChI=1S/C16H22N2O2/c1-5-9-14-15(17-18(3)4)12(2)19-16(20-14)13-10-7-6-8-11-13/h5-8,10-12,14,16H,1,9H2,2-4H3/b17-15+/t12-,14+,16+/m1/s1.
What are the key properties of N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine?
N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine has a molecular weight of 274.36 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-[(E)-[(2S,4R,6S)-4-methyl-2-phenyl-6-prop-2-enyl-1,3-dioxan-5-ylidene]amino]methanamine is sourced from PubChem (CID 10869496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).