(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine

C14H18Cl3N — CID 79337266

IUPAC(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine
SMILESC/C(=C\c1c(Cl)ccc(Cl)c1Cl)CNCC(C)C
InChIInChI=1S/C14H18Cl3N/c1-9(2)7-18-8-10(3)6-11-12(15)4-5-13(16)14(11)17/h4-6,9,18H,7-8H2,1-3H3/b10-6+
InChIKeyGTDKORMJYSUCGJ-UXBLZVDNSA-N
MW306.66 g/mol
LogP5.30
Rot. Bonds5

About (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine

(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine (PubChem CID 79337266) has the molecular formula C14H18Cl3N and a molecular weight of 306.66 g/mol. Its IUPAC name is (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine
PubChem CID79337266
Molecular FormulaC14H18Cl3N
Molecular Weight306.66 g/mol
Exact Mass305.05
IUPAC Name(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine
SMILESC/C(=C\c1c(Cl)ccc(Cl)c1Cl)CNCC(C)C
InChIInChI=1S/C14H18Cl3N/c1-9(2)7-18-8-10(3)6-11-12(15)4-5-13(16)14(11)17/h4-6,9,18H,7-8H2,1-3H3/b10-6+
InChIKeyGTDKORMJYSUCGJ-UXBLZVDNSA-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

[(2,3-Dichlorophenyl)methyl](methyl)amine
CID 2060844
[(3,4-Dichlorophenyl)methyl](3-methylbutyl)amine
CID 17206875
Benzenemethanamine, 2,5-dichloro-N-ethyl-
CID 485429
[(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
Butyl[(3,4-dichlorophenyl)methyl]amine hydrochloride
CID 17293725
N-[(2,5-dichlorophenyl)methyl]butan-1-amine;hydrochloride
CID 49795994
N-[(2,5-dichlorophenyl)methyl]propan-1-amine;hydrochloride
CID 49796001
N-[(2,5-dichlorophenyl)methyl]ethanamine;hydrochloride
CID 49796002
(2,3-Dichloro-benzyl)-ethyl-amine
CID 4719440
[(2,3-Dichlorophenyl)methyl](methyl)amine hydrochloride
CID 17293876

Frequently Asked Questions

What is the IUPAC name of (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine?
The IUPAC name of (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine (CID 79337266) is (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine.
What is the SMILES notation for (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine?
The canonical SMILES for (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine is C/C(=C\c1c(Cl)ccc(Cl)c1Cl)CNCC(C)C.
What is the InChIKey of (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine?
The InChIKey is GTDKORMJYSUCGJ-UXBLZVDNSA-N. The full InChI is InChI=1S/C14H18Cl3N/c1-9(2)7-18-8-10(3)6-11-12(15)4-5-13(16)14(11)17/h4-6,9,18H,7-8H2,1-3H3/b10-6+.
What are the key properties of (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine?
(E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-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 (E)-2-methyl-N-(2-methylpropyl)-3-(2,3,6-trichlorophenyl)prop-2-en-1-amine is sourced from PubChem (CID 79337266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).