N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine

C12H22N2O — CID 130461757

IUPACN-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine
SMILESC=N/C(C)=C/C=C(\CC)OCCCNC
InChIInChI=1S/C12H22N2O/c1-5-12(8-7-11(2)14-4)15-10-6-9-13-3/h7-8,13H,4-6,9-10H2,1-3H3/b11-7+,12-8+
InChIKeyUTHYRRKHHGIHSL-MKICQXMISA-N
MW210.32 g/mol
LogP2.51
Rot. Bonds8

About N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine

N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine (PubChem CID 130461757) has the molecular formula C12H22N2O and a molecular weight of 210.32 g/mol. Its IUPAC name is N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine.

Molecular Properties

Compound NameN-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine
PubChem CID130461757
Molecular FormulaC12H22N2O
Molecular Weight210.32 g/mol
Exact Mass210.17
IUPAC NameN-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine
SMILESC=N/C(C)=C/C=C(\CC)OCCCNC
InChIInChI=1S/C12H22N2O/c1-5-12(8-7-11(2)14-4)15-10-6-9-13-3/h7-8,13H,4-6,9-10H2,1-3H3/b11-7+,12-8+
InChIKeyUTHYRRKHHGIHSL-MKICQXMISA-N
XLogP2.51
TPSA33.62 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.32
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine?
The IUPAC name of N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine (CID 130461757) is N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine.
What is the SMILES notation for N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine?
The canonical SMILES for N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine is C=N/C(C)=C/C=C(\CC)OCCCNC.
What is the InChIKey of N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine?
The InChIKey is UTHYRRKHHGIHSL-MKICQXMISA-N. The full InChI is InChI=1S/C12H22N2O/c1-5-12(8-7-11(2)14-4)15-10-6-9-13-3/h7-8,13H,4-6,9-10H2,1-3H3/b11-7+,12-8+.
What are the key properties of N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine?
N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine has a molecular weight of 210.32 g/mol, XLogP of 2.51, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-[(3E,5E)-6-(methylideneamino)hepta-3,5-dien-3-yl]oxypropan-1-amine is sourced from PubChem (CID 130461757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).