(E)-2-but-2-enyl-3-methylhept-4-en-1-amine

C12H23N — CID 155278552

IUPAC(E)-2-but-2-enyl-3-methylhept-4-en-1-amine
SMILESCC=CCC(CN)C(C)/C=C/CC
InChIInChI=1S/C12H23N/c1-4-6-8-11(3)12(10-13)9-7-5-2/h5-8,11-12H,4,9-10,13H2,1-3H3/b7-5?,8-6+
InChIKeyURVCGQWXFWXEFX-LERWJUDQSA-N
MW181.32 g/mol
LogP3.13
Rot. Bonds6

About (E)-2-but-2-enyl-3-methylhept-4-en-1-amine

(E)-2-but-2-enyl-3-methylhept-4-en-1-amine (PubChem CID 155278552) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (E)-2-but-2-enyl-3-methylhept-4-en-1-amine.

Molecular Properties

Compound Name(E)-2-but-2-enyl-3-methylhept-4-en-1-amine
PubChem CID155278552
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(E)-2-but-2-enyl-3-methylhept-4-en-1-amine
SMILESCC=CCC(CN)C(C)/C=C/CC
InChIInChI=1S/C12H23N/c1-4-6-8-11(3)12(10-13)9-7-5-2/h5-8,11-12H,4,9-10,13H2,1-3H3/b7-5?,8-6+
InChIKeyURVCGQWXFWXEFX-LERWJUDQSA-N
XLogP3.13
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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)-2-but-2-enyl-3-methylhept-4-en-1-amine?
The IUPAC name of (E)-2-but-2-enyl-3-methylhept-4-en-1-amine (CID 155278552) is (E)-2-but-2-enyl-3-methylhept-4-en-1-amine.
What is the SMILES notation for (E)-2-but-2-enyl-3-methylhept-4-en-1-amine?
The canonical SMILES for (E)-2-but-2-enyl-3-methylhept-4-en-1-amine is CC=CCC(CN)C(C)/C=C/CC.
What is the InChIKey of (E)-2-but-2-enyl-3-methylhept-4-en-1-amine?
The InChIKey is URVCGQWXFWXEFX-LERWJUDQSA-N. The full InChI is InChI=1S/C12H23N/c1-4-6-8-11(3)12(10-13)9-7-5-2/h5-8,11-12H,4,9-10,13H2,1-3H3/b7-5?,8-6+.
What are the key properties of (E)-2-but-2-enyl-3-methylhept-4-en-1-amine?
(E)-2-but-2-enyl-3-methylhept-4-en-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.13, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-but-2-enyl-3-methylhept-4-en-1-amine is sourced from PubChem (CID 155278552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).