N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine

C15H27N3 — CID 144654075

IUPACN,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine
SMILESC=C/C=C(\C(=C)N(C)CCNC)N1CCCCC1
InChIInChI=1S/C15H27N3/c1-5-9-15(18-11-7-6-8-12-18)14(2)17(4)13-10-16-3/h5,9,16H,1-2,6-8,10-13H2,3-4H3/b15-9+
InChIKeyDIKCWPLQHYHPEY-OQLLNIDSSA-N
MW249.40 g/mol
LogP2.21
Rot. Bonds7

About N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine

N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine (PubChem CID 144654075) has the molecular formula C15H27N3 and a molecular weight of 249.40 g/mol. Its IUPAC name is N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine.

Molecular Properties

Compound NameN,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine
PubChem CID144654075
Molecular FormulaC15H27N3
Molecular Weight249.40 g/mol
Exact Mass249.22
IUPAC NameN,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine
SMILESC=C/C=C(\C(=C)N(C)CCNC)N1CCCCC1
InChIInChI=1S/C15H27N3/c1-5-9-15(18-11-7-6-8-12-18)14(2)17(4)13-10-16-3/h5,9,16H,1-2,6-8,10-13H2,3-4H3/b15-9+
InChIKeyDIKCWPLQHYHPEY-OQLLNIDSSA-N
XLogP2.21
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine?
The IUPAC name of N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine (CID 144654075) is N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine.
What is the SMILES notation for N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine?
The canonical SMILES for N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine is C=C/C=C(\C(=C)N(C)CCNC)N1CCCCC1.
What is the InChIKey of N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine?
The InChIKey is DIKCWPLQHYHPEY-OQLLNIDSSA-N. The full InChI is InChI=1S/C15H27N3/c1-5-9-15(18-11-7-6-8-12-18)14(2)17(4)13-10-16-3/h5,9,16H,1-2,6-8,10-13H2,3-4H3/b15-9+.
What are the key properties of N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine?
N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine has a molecular weight of 249.40 g/mol, XLogP of 2.21, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-dimethyl-N'-[(3E)-3-piperidin-1-ylhexa-1,3,5-trien-2-yl]ethane-1,2-diamine is sourced from PubChem (CID 144654075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).