(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine

C8H16ClN — CID 81430398

IUPAC(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine
SMILESCCC(C)NC/C=C/CCl
InChIInChI=1S/C8H16ClN/c1-3-8(2)10-7-5-4-6-9/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+
InChIKeySJSPCFPTVKFWJA-SNAWJCMRSA-N
MW161.68 g/mol
LogP2.17
Rot. Bonds5

About (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine

(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine (PubChem CID 81430398) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine
PubChem CID81430398
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine
SMILESCCC(C)NC/C=C/CCl
InChIInChI=1S/C8H16ClN/c1-3-8(2)10-7-5-4-6-9/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+
InChIKeySJSPCFPTVKFWJA-SNAWJCMRSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.68
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine?
The IUPAC name of (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine (CID 81430398) is (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine.
What is the SMILES notation for (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine?
The canonical SMILES for (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine is CCC(C)NC/C=C/CCl.
What is the InChIKey of (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine?
The InChIKey is SJSPCFPTVKFWJA-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16ClN/c1-3-8(2)10-7-5-4-6-9/h4-5,8,10H,3,6-7H2,1-2H3/b5-4+.
What are the key properties of (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine?
(E)-N-butan-2-yl-4-chlorobut-2-en-1-amine has a molecular weight of 161.68 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butan-2-yl-4-chlorobut-2-en-1-amine is sourced from PubChem (CID 81430398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).