N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine

C9H20N2 — CID 6435688

IUPACN'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine
SMILESCC(C)/C=C/NCCCCN
InChIInChI=1S/C9H20N2/c1-9(2)5-8-11-7-4-3-6-10/h5,8-9,11H,3-4,6-7,10H2,1-2H3/b8-5+
InChIKeyAMTIRUGRJCZISV-VMPITWQZSA-N
MW156.27 g/mol
LogP1.48
Rot. Bonds6

About N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine

N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine (PubChem CID 6435688) has the molecular formula C9H20N2 and a molecular weight of 156.27 g/mol. Its IUPAC name is N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine
PubChem CID6435688
Molecular FormulaC9H20N2
Molecular Weight156.27 g/mol
Exact Mass156.16
IUPAC NameN'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine
SMILESCC(C)/C=C/NCCCCN
InChIInChI=1S/C9H20N2/c1-9(2)5-8-11-7-4-3-6-10/h5,8-9,11H,3-4,6-7,10H2,1-2H3/b8-5+
InChIKeyAMTIRUGRJCZISV-VMPITWQZSA-N
XLogP1.48
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.27
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine?
The IUPAC name of N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine (CID 6435688) is N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine.
What is the SMILES notation for N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine?
The canonical SMILES for N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine is CC(C)/C=C/NCCCCN.
What is the InChIKey of N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine?
The InChIKey is AMTIRUGRJCZISV-VMPITWQZSA-N. The full InChI is InChI=1S/C9H20N2/c1-9(2)5-8-11-7-4-3-6-10/h5,8-9,11H,3-4,6-7,10H2,1-2H3/b8-5+.
What are the key properties of N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine?
N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine has a molecular weight of 156.27 g/mol, XLogP of 1.48, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(E)-3-methylbut-1-enyl]butane-1,4-diamine is sourced from PubChem (CID 6435688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).