(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine

C14H18Cl3N — CID 79338621

IUPAC(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
SMILESCCNC/C(=C/c1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C14H18Cl3N/c1-4-18-8-10(9(2)3)7-11-12(15)5-6-13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-7-
InChIKeyIDNWLSLPMVIKFX-YFHOEESVSA-N
MW306.66 g/mol
LogP5.30
Rot. Bonds5

About (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine

(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine (PubChem CID 79338621) has the molecular formula C14H18Cl3N and a molecular weight of 306.66 g/mol. Its IUPAC name is (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine.

Molecular Properties

Compound Name(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
PubChem CID79338621
Molecular FormulaC14H18Cl3N
Molecular Weight306.66 g/mol
Exact Mass305.05
IUPAC Name(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine
SMILESCCNC/C(=C/c1c(Cl)ccc(Cl)c1Cl)C(C)C
InChIInChI=1S/C14H18Cl3N/c1-4-18-8-10(9(2)3)7-11-12(15)5-6-13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-7-
InChIKeyIDNWLSLPMVIKFX-YFHOEESVSA-N
XLogP5.30
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.66
LogP ≤ 55.30
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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Related Compounds

[(3,4-Dichlorophenyl)methyl](ethyl)amine hydrochloride
CID 17293895
N-(3,4-Dichlorobenzyl)ethanamine
CID 485437
Benzenemethanamine, N-butyl-3,4-dichloro-
CID 485439
[(2,3-Dichlorophenyl)methyl](methyl)amine
CID 2060844
[(3,4-Dichlorophenyl)methyl](3-methylbutyl)amine
CID 17206875
4-(3,4-Dichlorophenyl)-1,2,3,6-tetrahydropyridine hydrochloride
CID 67299387
Benzenemethanamine, 2,5-dichloro-N-ethyl-
CID 485429
Benzenemethanamine, 3,4-dichloro-N-propyl-
CID 485438
[(3,4-Dichlorophenyl)methyl](2-methylpropyl)amine
CID 4722400
Benzenemethanamine, 2,5-dichloro-N-propyl-
CID 485430
Benzenemethanamine, N-butyl-2,5-dichloro-
CID 485431
3-[2-(2,5-Dichloro-phenyl)-ethyl]-piperidine
CID 9992643

Frequently Asked Questions

What is the IUPAC name of (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The IUPAC name of (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine (CID 79338621) is (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine.
What is the SMILES notation for (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The canonical SMILES for (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine is CCNC/C(=C/c1c(Cl)ccc(Cl)c1Cl)C(C)C.
What is the InChIKey of (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
The InChIKey is IDNWLSLPMVIKFX-YFHOEESVSA-N. The full InChI is InChI=1S/C14H18Cl3N/c1-4-18-8-10(9(2)3)7-11-12(15)5-6-13(16)14(11)17/h5-7,9,18H,4,8H2,1-3H3/b10-7-.
What are the key properties of (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine?
(2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine has a molecular weight of 306.66 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-ethyl-3-methyl-2-[(2,3,6-trichlorophenyl)methylidene]butan-1-amine is sourced from PubChem (CID 79338621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).