N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine

C9H16ClNO — CID 82725775

IUPACN-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NC/C=C/CCl
InChIInChI=1S/C9H16ClNO/c1-8-9(4-7-12-8)11-6-3-2-5-10/h2-3,8-9,11H,4-7H2,1H3/b3-2+
InChIKeyKEXJKSBDDYRTBP-NSCUHMNNSA-N
MW189.69 g/mol
LogP1.55
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine

N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine (PubChem CID 82725775) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine
PubChem CID82725775
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine
SMILESCC1OCCC1NC/C=C/CCl
InChIInChI=1S/C9H16ClNO/c1-8-9(4-7-12-8)11-6-3-2-5-10/h2-3,8-9,11H,4-7H2,1H3/b3-2+
InChIKeyKEXJKSBDDYRTBP-NSCUHMNNSA-N
XLogP1.55
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 51.55
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]-2-methyloxolan-3-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine (CID 82725775) is N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine is CC1OCCC1NC/C=C/CCl.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine?
The InChIKey is KEXJKSBDDYRTBP-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8-9(4-7-12-8)11-6-3-2-5-10/h2-3,8-9,11H,4-7H2,1H3/b3-2+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine?
N-[(E)-4-chlorobut-2-enyl]-2-methyloxolan-3-amine has a molecular weight of 189.69 g/mol, XLogP of 1.55, 4 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]-2-methyloxolan-3-amine is sourced from PubChem (CID 82725775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).