N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine

C11H22N2 — CID 89297356

IUPACN-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine
SMILESC=C(C)/C(=C\C)NCNC(C)CC
InChIInChI=1S/C11H22N2/c1-6-10(5)12-8-13-11(7-2)9(3)4/h7,10,12-13H,3,6,8H2,1-2,4-5H3/b11-7+
InChIKeyXXSYSDVTMQAYDU-YRNVUSSQSA-N
MW182.31 g/mol
LogP2.40
Rot. Bonds6

About N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine

N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine (PubChem CID 89297356) has the molecular formula C11H22N2 and a molecular weight of 182.31 g/mol. Its IUPAC name is N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine.

Molecular Properties

Compound NameN-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine
PubChem CID89297356
Molecular FormulaC11H22N2
Molecular Weight182.31 g/mol
Exact Mass182.18
IUPAC NameN-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine
SMILESC=C(C)/C(=C\C)NCNC(C)CC
InChIInChI=1S/C11H22N2/c1-6-10(5)12-8-13-11(7-2)9(3)4/h7,10,12-13H,3,6,8H2,1-2,4-5H3/b11-7+
InChIKeyXXSYSDVTMQAYDU-YRNVUSSQSA-N
XLogP2.40
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine?
The IUPAC name of N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine (CID 89297356) is N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine.
What is the SMILES notation for N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine?
The canonical SMILES for N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine is C=C(C)/C(=C\C)NCNC(C)CC.
What is the InChIKey of N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine?
The InChIKey is XXSYSDVTMQAYDU-YRNVUSSQSA-N. The full InChI is InChI=1S/C11H22N2/c1-6-10(5)12-8-13-11(7-2)9(3)4/h7,10,12-13H,3,6,8H2,1-2,4-5H3/b11-7+.
What are the key properties of N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine?
N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine has a molecular weight of 182.31 g/mol, XLogP of 2.40, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N'-[(3E)-2-methylpenta-1,3-dien-3-yl]methanediamine is sourced from PubChem (CID 89297356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).