(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine

C10H18ClNO — CID 81429812

IUPAC(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCOCC1
InChIInChI=1S/C10H18ClNO/c11-5-1-2-6-12-9-10-3-7-13-8-4-10/h1-2,10,12H,3-9H2/b2-1+
InChIKeyVUNILNCBHOSQBZ-OWOJBTEDSA-N
MW203.71 g/mol
LogP1.80
Rot. Bonds5

About (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine

(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine (PubChem CID 81429812) has the molecular formula C10H18ClNO and a molecular weight of 203.71 g/mol. Its IUPAC name is (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine
PubChem CID81429812
Molecular FormulaC10H18ClNO
Molecular Weight203.71 g/mol
Exact Mass203.11
IUPAC Name(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine
SMILESClC/C=C/CNCC1CCOCC1
InChIInChI=1S/C10H18ClNO/c11-5-1-2-6-12-9-10-3-7-13-8-4-10/h1-2,10,12H,3-9H2/b2-1+
InChIKeyVUNILNCBHOSQBZ-OWOJBTEDSA-N
XLogP1.80
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.71
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine (CID 81429812) is (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine is ClC/C=C/CNCC1CCOCC1.
What is the InChIKey of (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine?
The InChIKey is VUNILNCBHOSQBZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C10H18ClNO/c11-5-1-2-6-12-9-10-3-7-13-8-4-10/h1-2,10,12H,3-9H2/b2-1+.
What are the key properties of (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine?
(E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine has a molecular weight of 203.71 g/mol, XLogP of 1.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-(oxan-4-ylmethyl)but-2-en-1-amine is sourced from PubChem (CID 81429812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).