(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine

C12H20N2 — CID 118102414

IUPAC(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\C)N)CN1CCCC1
InChIInChI=1S/C12H20N2/c1-3-12(7-6-11(2)13)10-14-8-4-5-9-14/h3,6-7H,1,4-5,8-10,13H2,2H3/b11-6-,12-7+
InChIKeyLTYGSAQPXWEDRW-TWTKIJFOSA-N
MW192.31 g/mol
LogP2.06
Rot. Bonds4

About (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine

(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine (PubChem CID 118102414) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine.

Molecular Properties

Compound Name(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
PubChem CID118102414
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine
SMILESC=C/C(=C\C=C(\C)N)CN1CCCC1
InChIInChI=1S/C12H20N2/c1-3-12(7-6-11(2)13)10-14-8-4-5-9-14/h3,6-7H,1,4-5,8-10,13H2,2H3/b11-6-,12-7+
InChIKeyLTYGSAQPXWEDRW-TWTKIJFOSA-N
XLogP2.06
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The IUPAC name of (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine (CID 118102414) is (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine.
What is the SMILES notation for (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The canonical SMILES for (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine is C=C/C(=C\C=C(\C)N)CN1CCCC1.
What is the InChIKey of (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
The InChIKey is LTYGSAQPXWEDRW-TWTKIJFOSA-N. The full InChI is InChI=1S/C12H20N2/c1-3-12(7-6-11(2)13)10-14-8-4-5-9-14/h3,6-7H,1,4-5,8-10,13H2,2H3/b11-6-,12-7+.
What are the key properties of (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine?
(2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine has a molecular weight of 192.31 g/mol, XLogP of 2.06, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-2-amine is sourced from PubChem (CID 118102414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).