(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine

C14H25N3 — CID 126720216

IUPAC(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine
SMILESC=CCCN(C(=C)C)/C(=C/C(=C)N)C(C)NC
InChIInChI=1S/C14H25N3/c1-7-8-9-17(11(2)3)14(10-12(4)15)13(5)16-6/h7,10,13,16H,1-2,4,8-9,15H2,3,5-6H3/b14-10+
InChIKeyAUFDJKWJQFAOKF-GXDHUFHOSA-N
MW235.37 g/mol
LogP2.36
Rot. Bonds8

About (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine

(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine (PubChem CID 126720216) has the molecular formula C14H25N3 and a molecular weight of 235.37 g/mol. Its IUPAC name is (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine.

Molecular Properties

Compound Name(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine
PubChem CID126720216
Molecular FormulaC14H25N3
Molecular Weight235.37 g/mol
Exact Mass235.20
IUPAC Name(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine
SMILESC=CCCN(C(=C)C)/C(=C/C(=C)N)C(C)NC
InChIInChI=1S/C14H25N3/c1-7-8-9-17(11(2)3)14(10-12(4)15)13(5)16-6/h7,10,13,16H,1-2,4,8-9,15H2,3,5-6H3/b14-10+
InChIKeyAUFDJKWJQFAOKF-GXDHUFHOSA-N
XLogP2.36
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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 (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine?
The IUPAC name of (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine (CID 126720216) is (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine.
What is the SMILES notation for (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine?
The canonical SMILES for (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine is C=CCCN(C(=C)C)/C(=C/C(=C)N)C(C)NC.
What is the InChIKey of (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine?
The InChIKey is AUFDJKWJQFAOKF-GXDHUFHOSA-N. The full InChI is InChI=1S/C14H25N3/c1-7-8-9-17(11(2)3)14(10-12(4)15)13(5)16-6/h7,10,13,16H,1-2,4,8-9,15H2,3,5-6H3/b14-10+.
What are the key properties of (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine?
(3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine has a molecular weight of 235.37 g/mol, XLogP of 2.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-N-but-3-enyl-2-N-methyl-3-N-prop-1-en-2-ylhexa-3,5-diene-2,3,5-triamine is sourced from PubChem (CID 126720216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).