5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine

C14H22N2 — CID 123831923

IUPAC5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine
SMILESC=CC(=C)C=CC(=C)N(N=C(C)C)C(C)C
InChIInChI=1S/C14H22N2/c1-8-13(6)9-10-14(7)16(12(4)5)15-11(2)3/h8-10,12H,1,6-7H2,2-5H3
InChIKeyGQALPQDAJQWUHP-UHFFFAOYSA-N
MW218.34 g/mol
LogP3.90
Rot. Bonds6

About 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine

5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine (PubChem CID 123831923) has the molecular formula C14H22N2 and a molecular weight of 218.34 g/mol. Its IUPAC name is 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine.

Molecular Properties

Compound Name5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine
PubChem CID123831923
Molecular FormulaC14H22N2
Molecular Weight218.34 g/mol
Exact Mass218.18
IUPAC Name5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine
SMILESC=CC(=C)C=CC(=C)N(N=C(C)C)C(C)C
InChIInChI=1S/C14H22N2/c1-8-13(6)9-10-14(7)16(12(4)5)15-11(2)3/h8-10,12H,1,6-7H2,2-5H3
InChIKeyGQALPQDAJQWUHP-UHFFFAOYSA-N
XLogP3.90
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine?
The IUPAC name of 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine (CID 123831923) is 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine.
What is the SMILES notation for 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine?
The canonical SMILES for 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine is C=CC(=C)C=CC(=C)N(N=C(C)C)C(C)C.
What is the InChIKey of 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine?
The InChIKey is GQALPQDAJQWUHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2/c1-8-13(6)9-10-14(7)16(12(4)5)15-11(2)3/h8-10,12H,1,6-7H2,2-5H3.
What are the key properties of 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine?
5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine has a molecular weight of 218.34 g/mol, XLogP of 3.90, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methylidene-N-propan-2-yl-N-(propan-2-ylideneamino)hepta-1,3,6-trien-2-amine is sourced from PubChem (CID 123831923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).