(E)-N-(2-chloropropyl)hex-3-en-3-amine

C9H18ClN — CID 129055678

IUPAC(E)-N-(2-chloropropyl)hex-3-en-3-amine
SMILESCC/C=C(\CC)NCC(C)Cl
InChIInChI=1S/C9H18ClN/c1-4-6-9(5-2)11-7-8(3)10/h6,8,11H,4-5,7H2,1-3H3/b9-6+
InChIKeyXCDVJRBBJXRTQE-RMKNXTFCSA-N
MW175.70 g/mol
LogP2.91
Rot. Bonds5

About (E)-N-(2-chloropropyl)hex-3-en-3-amine

(E)-N-(2-chloropropyl)hex-3-en-3-amine (PubChem CID 129055678) has the molecular formula C9H18ClN and a molecular weight of 175.70 g/mol. Its IUPAC name is (E)-N-(2-chloropropyl)hex-3-en-3-amine.

Molecular Properties

Compound Name(E)-N-(2-chloropropyl)hex-3-en-3-amine
PubChem CID129055678
Molecular FormulaC9H18ClN
Molecular Weight175.70 g/mol
Exact Mass175.11
IUPAC Name(E)-N-(2-chloropropyl)hex-3-en-3-amine
SMILESCC/C=C(\CC)NCC(C)Cl
InChIInChI=1S/C9H18ClN/c1-4-6-9(5-2)11-7-8(3)10/h6,8,11H,4-5,7H2,1-3H3/b9-6+
InChIKeyXCDVJRBBJXRTQE-RMKNXTFCSA-N
XLogP2.91
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.70
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-N-(2-chloropropyl)hex-3-en-3-amine?
The IUPAC name of (E)-N-(2-chloropropyl)hex-3-en-3-amine (CID 129055678) is (E)-N-(2-chloropropyl)hex-3-en-3-amine.
What is the SMILES notation for (E)-N-(2-chloropropyl)hex-3-en-3-amine?
The canonical SMILES for (E)-N-(2-chloropropyl)hex-3-en-3-amine is CC/C=C(\CC)NCC(C)Cl.
What is the InChIKey of (E)-N-(2-chloropropyl)hex-3-en-3-amine?
The InChIKey is XCDVJRBBJXRTQE-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H18ClN/c1-4-6-9(5-2)11-7-8(3)10/h6,8,11H,4-5,7H2,1-3H3/b9-6+.
What are the key properties of (E)-N-(2-chloropropyl)hex-3-en-3-amine?
(E)-N-(2-chloropropyl)hex-3-en-3-amine has a molecular weight of 175.70 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(2-chloropropyl)hex-3-en-3-amine is sourced from PubChem (CID 129055678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).