(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine

C12H23N — CID 87172186

IUPAC(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine
SMILESC=CC(/C=C/CNC(C)CC)CC
InChIInChI=1S/C12H23N/c1-5-11(4)13-10-8-9-12(6-2)7-3/h6,8-9,11-13H,2,5,7,10H2,1,3-4H3/b9-8+
InChIKeyLVHHCHPDVOHEIP-CMDGGOBGSA-N
MW181.32 g/mol
LogP3.14
Rot. Bonds7

About (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine

(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine (PubChem CID 87172186) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine.

Molecular Properties

Compound Name(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine
PubChem CID87172186
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Name(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine
SMILESC=CC(/C=C/CNC(C)CC)CC
InChIInChI=1S/C12H23N/c1-5-11(4)13-10-8-9-12(6-2)7-3/h6,8-9,11-13H,2,5,7,10H2,1,3-4H3/b9-8+
InChIKeyLVHHCHPDVOHEIP-CMDGGOBGSA-N
XLogP3.14
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.14
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 (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine?
The IUPAC name of (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine (CID 87172186) is (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine.
What is the SMILES notation for (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine?
The canonical SMILES for (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine is C=CC(/C=C/CNC(C)CC)CC.
What is the InChIKey of (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine?
The InChIKey is LVHHCHPDVOHEIP-CMDGGOBGSA-N. The full InChI is InChI=1S/C12H23N/c1-5-11(4)13-10-8-9-12(6-2)7-3/h6,8-9,11-13H,2,5,7,10H2,1,3-4H3/b9-8+.
What are the key properties of (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine?
(2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.14, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-butan-2-yl-4-ethylhexa-2,5-dien-1-amine is sourced from PubChem (CID 87172186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).