N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine

C9H18ClNO — CID 81429550

IUPACN-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-3-9(8-12-2)11-7-5-4-6-10/h4-5,9,11H,3,6-8H2,1-2H3/b5-4+
InChIKeyGBZNQXDBTSVJGS-SNAWJCMRSA-N
MW191.70 g/mol
LogP1.80
Rot. Bonds7

About N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine

N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine (PubChem CID 81429550) has the molecular formula C9H18ClNO and a molecular weight of 191.70 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine
PubChem CID81429550
Molecular FormulaC9H18ClNO
Molecular Weight191.70 g/mol
Exact Mass191.11
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine
SMILESCCC(COC)NC/C=C/CCl
InChIInChI=1S/C9H18ClNO/c1-3-9(8-12-2)11-7-5-4-6-10/h4-5,9,11H,3,6-8H2,1-2H3/b5-4+
InChIKeyGBZNQXDBTSVJGS-SNAWJCMRSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.70
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine (CID 81429550) is N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine is CCC(COC)NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine?
The InChIKey is GBZNQXDBTSVJGS-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H18ClNO/c1-3-9(8-12-2)11-7-5-4-6-10/h4-5,9,11H,3,6-8H2,1-2H3/b5-4+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine?
N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine has a molecular weight of 191.70 g/mol, XLogP of 1.80, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-1-methoxybutan-2-amine is sourced from PubChem (CID 81429550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).