2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine

C29H44N6 — CID 171097235

IUPAC2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCN1C(=C)CNC1=C.NC(N)c1ccccc1
InChIInChI=1S/C14H22N2.C8H12N2.C7H10N2/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;1-4-5-10-7(2)6-9-8(10)3;8-7(9)6-4-2-1-3-5-6/h5-6,8,14-15H,1-3,7,9-11H2,4H3;4,9H,1-3,5-6H2;1-5,7H,8-9H2/b13-8+;;
InChIKeyIDJJZBQKRCULID-LIYVDSPJSA-N
MW476.71 g/mol
LogP4.15
Rot. Bonds9

About 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine

2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine (PubChem CID 171097235) has the molecular formula C29H44N6 and a molecular weight of 476.71 g/mol. Its IUPAC name is 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine.

Molecular Properties

Compound Name2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine
PubChem CID171097235
Molecular FormulaC29H44N6
Molecular Weight476.71 g/mol
Exact Mass476.36
IUPAC Name2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine
SMILESC=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCN1C(=C)CNC1=C.NC(N)c1ccccc1
InChIInChI=1S/C14H22N2.C8H12N2.C7H10N2/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;1-4-5-10-7(2)6-9-8(10)3;8-7(9)6-4-2-1-3-5-6/h5-6,8,14-15H,1-3,7,9-11H2,4H3;4,9H,1-3,5-6H2;1-5,7H,8-9H2/b13-8+;;
InChIKeyIDJJZBQKRCULID-LIYVDSPJSA-N
XLogP4.15
TPSA82.58 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.71
LogP ≤ 54.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine?
The IUPAC name of 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine (CID 171097235) is 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine.
What is the SMILES notation for 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine?
The canonical SMILES for 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine is C=C/C=C(\C=C)CNC(=C)C1CCCN1C.C=CCN1C(=C)CNC1=C.NC(N)c1ccccc1.
What is the InChIKey of 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine?
The InChIKey is IDJJZBQKRCULID-LIYVDSPJSA-N. The full InChI is InChI=1S/C14H22N2.C8H12N2.C7H10N2/c1-5-8-13(6-2)11-15-12(3)14-9-7-10-16(14)4;1-4-5-10-7(2)6-9-8(10)3;8-7(9)6-4-2-1-3-5-6/h5-6,8,14-15H,1-3,7,9-11H2,4H3;4,9H,1-3,5-6H2;1-5,7H,8-9H2/b13-8+;;.
What are the key properties of 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine?
2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine has a molecular weight of 476.71 g/mol, XLogP of 4.15, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethylidene-1-prop-2-enylimidazolidine;(2E)-2-ethenyl-N-[1-(1-methylpyrrolidin-2-yl)ethenyl]penta-2,4-dien-1-amine;phenylmethanediamine is sourced from PubChem (CID 171097235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).