(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine

C11H12Cl3N — CID 79322402

IUPAC(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
SMILESCC/C(=C/c1c(Cl)ccc(Cl)c1Cl)CN
InChIInChI=1S/C11H12Cl3N/c1-2-7(6-15)5-8-9(12)3-4-10(13)11(8)14/h3-5H,2,6,15H2,1H3/b7-5-
InChIKeyZJZBVZGNNSCDMF-ALCCZGGFSA-N
MW264.58 g/mol
LogP4.40
Rot. Bonds3

About (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine

(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine (PubChem CID 79322402) has the molecular formula C11H12Cl3N and a molecular weight of 264.58 g/mol. Its IUPAC name is (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine.

Molecular Properties

Compound Name(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
PubChem CID79322402
Molecular FormulaC11H12Cl3N
Molecular Weight264.58 g/mol
Exact Mass263.00
IUPAC Name(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
SMILESCC/C(=C/c1c(Cl)ccc(Cl)c1Cl)CN
InChIInChI=1S/C11H12Cl3N/c1-2-7(6-15)5-8-9(12)3-4-10(13)11(8)14/h3-5H,2,6,15H2,1H3/b7-5-
InChIKeyZJZBVZGNNSCDMF-ALCCZGGFSA-N
XLogP4.40
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.58
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The IUPAC name of (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine (CID 79322402) is (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine.
What is the SMILES notation for (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The canonical SMILES for (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine is CC/C(=C/c1c(Cl)ccc(Cl)c1Cl)CN.
What is the InChIKey of (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The InChIKey is ZJZBVZGNNSCDMF-ALCCZGGFSA-N. The full InChI is InChI=1S/C11H12Cl3N/c1-2-7(6-15)5-8-9(12)3-4-10(13)11(8)14/h3-5H,2,6,15H2,1H3/b7-5-.
What are the key properties of (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
(2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine has a molecular weight of 264.58 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine is sourced from PubChem (CID 79322402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).