(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine

C14H30N2 — CID 142202192

IUPAC(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine
SMILESCCC(C)CN(C/C=C/CN)C(CC)CC
InChIInChI=1S/C14H30N2/c1-5-13(4)12-16(11-9-8-10-15)14(6-2)7-3/h8-9,13-14H,5-7,10-12,15H2,1-4H3/b9-8+
InChIKeyVAQKKOPYNWNQRU-CMDGGOBGSA-N
MW226.41 g/mol
LogP3.04
Rot. Bonds9

About (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine

(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine (PubChem CID 142202192) has the molecular formula C14H30N2 and a molecular weight of 226.41 g/mol. Its IUPAC name is (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine.

Molecular Properties

Compound Name(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine
PubChem CID142202192
Molecular FormulaC14H30N2
Molecular Weight226.41 g/mol
Exact Mass226.24
IUPAC Name(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine
SMILESCCC(C)CN(C/C=C/CN)C(CC)CC
InChIInChI=1S/C14H30N2/c1-5-13(4)12-16(11-9-8-10-15)14(6-2)7-3/h8-9,13-14H,5-7,10-12,15H2,1-4H3/b9-8+
InChIKeyVAQKKOPYNWNQRU-CMDGGOBGSA-N
XLogP3.04
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.41
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine?
The IUPAC name of (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine (CID 142202192) is (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine.
What is the SMILES notation for (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine?
The canonical SMILES for (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine is CCC(C)CN(C/C=C/CN)C(CC)CC.
What is the InChIKey of (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine?
The InChIKey is VAQKKOPYNWNQRU-CMDGGOBGSA-N. The full InChI is InChI=1S/C14H30N2/c1-5-13(4)12-16(11-9-8-10-15)14(6-2)7-3/h8-9,13-14H,5-7,10-12,15H2,1-4H3/b9-8+.
What are the key properties of (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine?
(E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine has a molecular weight of 226.41 g/mol, XLogP of 3.04, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N'-(2-methylbutyl)-N'-pentan-3-ylbut-2-ene-1,4-diamine is sourced from PubChem (CID 142202192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).