(E)-N-tert-butyl-4-chlorobut-2-en-1-amine

C8H16ClN — CID 81429111

IUPAC(E)-N-tert-butyl-4-chlorobut-2-en-1-amine
SMILESCC(C)(C)NC/C=C/CCl
InChIInChI=1S/C8H16ClN/c1-8(2,3)10-7-5-4-6-9/h4-5,10H,6-7H2,1-3H3/b5-4+
InChIKeyRDRBXWPUBUZGOO-SNAWJCMRSA-N
MW161.68 g/mol
LogP2.17
Rot. Bonds3

About (E)-N-tert-butyl-4-chlorobut-2-en-1-amine

(E)-N-tert-butyl-4-chlorobut-2-en-1-amine (PubChem CID 81429111) has the molecular formula C8H16ClN and a molecular weight of 161.68 g/mol. Its IUPAC name is (E)-N-tert-butyl-4-chlorobut-2-en-1-amine.

Molecular Properties

Compound Name(E)-N-tert-butyl-4-chlorobut-2-en-1-amine
PubChem CID81429111
Molecular FormulaC8H16ClN
Molecular Weight161.68 g/mol
Exact Mass161.10
IUPAC Name(E)-N-tert-butyl-4-chlorobut-2-en-1-amine
SMILESCC(C)(C)NC/C=C/CCl
InChIInChI=1S/C8H16ClN/c1-8(2,3)10-7-5-4-6-9/h4-5,10H,6-7H2,1-3H3/b5-4+
InChIKeyRDRBXWPUBUZGOO-SNAWJCMRSA-N
XLogP2.17
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
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-tert-butyl-4-chlorobut-2-en-1-amine?
The IUPAC name of (E)-N-tert-butyl-4-chlorobut-2-en-1-amine (CID 81429111) is (E)-N-tert-butyl-4-chlorobut-2-en-1-amine.
What is the SMILES notation for (E)-N-tert-butyl-4-chlorobut-2-en-1-amine?
The canonical SMILES for (E)-N-tert-butyl-4-chlorobut-2-en-1-amine is CC(C)(C)NC/C=C/CCl.
What is the InChIKey of (E)-N-tert-butyl-4-chlorobut-2-en-1-amine?
The InChIKey is RDRBXWPUBUZGOO-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H16ClN/c1-8(2,3)10-7-5-4-6-9/h4-5,10H,6-7H2,1-3H3/b5-4+.
What are the key properties of (E)-N-tert-butyl-4-chlorobut-2-en-1-amine?
(E)-N-tert-butyl-4-chlorobut-2-en-1-amine has a molecular weight of 161.68 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-tert-butyl-4-chlorobut-2-en-1-amine is sourced from PubChem (CID 81429111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).