N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine

C13H18N2 — CID 90973145

IUPACN-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
SMILESC=C/C=C\C(N=C)=C(\N=C\CC)C(=C)C
InChIInChI=1S/C13H18N2/c1-6-8-9-12(14-5)13(11(3)4)15-10-7-2/h6,8-10H,1,3,5,7H2,2,4H3/b9-8-,13-12-,15-10+
InChIKeyQBTGBXQHFAUYOE-UWHKXSJOSA-N
MW202.30 g/mol
LogP3.70
Rot. Bonds6

About N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine

N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine (PubChem CID 90973145) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine.

Molecular Properties

Compound NameN-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
PubChem CID90973145
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC NameN-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine
SMILESC=C/C=C\C(N=C)=C(\N=C\CC)C(=C)C
InChIInChI=1S/C13H18N2/c1-6-8-9-12(14-5)13(11(3)4)15-10-7-2/h6,8-10H,1,3,5,7H2,2,4H3/b9-8-,13-12-,15-10+
InChIKeyQBTGBXQHFAUYOE-UWHKXSJOSA-N
XLogP3.70
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine?
The IUPAC name of N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine (CID 90973145) is N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine.
What is the SMILES notation for N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine?
The canonical SMILES for N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine is C=C/C=C\C(N=C)=C(\N=C\CC)C(=C)C.
What is the InChIKey of N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine?
The InChIKey is QBTGBXQHFAUYOE-UWHKXSJOSA-N. The full InChI is InChI=1S/C13H18N2/c1-6-8-9-12(14-5)13(11(3)4)15-10-7-2/h6,8-10H,1,3,5,7H2,2,4H3/b9-8-,13-12-,15-10+.
What are the key properties of N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine?
N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine has a molecular weight of 202.30 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z,5Z)-2-methyl-4-(methylideneamino)octa-1,3,5,7-tetraen-3-yl]propan-1-imine is sourced from PubChem (CID 90973145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).