1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine

C14H20ClN — CID 106858043

IUPAC1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)c1ccc(C)cc1Cl
InChIInChI=1S/C14H20ClN/c1-5-16-14(8-10(2)3)12-7-6-11(4)9-13(12)15/h6-7,9,14,16H,2,5,8H2,1,3-4H3
InChIKeyNAYFYZLILHUYIU-UHFFFAOYSA-N
MW237.77 g/mol
LogP4.27
Rot. Bonds5

About 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine

1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine (PubChem CID 106858043) has the molecular formula C14H20ClN and a molecular weight of 237.77 g/mol. Its IUPAC name is 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine.

Molecular Properties

Compound Name1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine
PubChem CID106858043
Molecular FormulaC14H20ClN
Molecular Weight237.77 g/mol
Exact Mass237.13
IUPAC Name1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine
SMILESC=C(C)CC(NCC)c1ccc(C)cc1Cl
InChIInChI=1S/C14H20ClN/c1-5-16-14(8-10(2)3)12-7-6-11(4)9-13(12)15/h6-7,9,14,16H,2,5,8H2,1,3-4H3
InChIKeyNAYFYZLILHUYIU-UHFFFAOYSA-N
XLogP4.27
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.77
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromo-2-chlorophenyl)-N-ethyl-3-methylbut-3-en-1-amine
CID 105003781
1-(2-chloro-4-methylphenyl)-N-ethyloctan-1-amine
CID 106857215
1-(2-chloro-4-methylphenyl)-N-ethyl-2-propan-2-yloxyethanamine
CID 106858183
1-(2-chloro-4-methylphenyl)-2-(2-chlorophenyl)-N-ethylethanamine
CID 106856990
[1-(2-chloro-4-methylphenyl)-3-methylidenepentyl]hydrazine
CID 106860054
1-(2-chloro-4-methylphenyl)-N-ethyl-4-phenylbutan-1-amine
CID 106857406
1-(2-chloro-4-methylphenyl)-2-cyclopentyl-N-ethylethanamine
CID 106857386
N-ethyl-3-methyl-1-(4-methyl-2-pyridinyl)but-3-en-1-amine
CID 79185322
1-(2-chloro-4-methylphenyl)-2-(3,4-difluorophenyl)-N-ethylethanamine
CID 106858425
2-(2-chloro-4-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857271
1-(2-chloro-4-methylphenyl)-N-ethyl-2-(oxan-4-yl)ethanamine
CID 106857381
2-(2-chloro-6-fluorophenyl)-1-(2-chloro-4-methylphenyl)-N-ethylethanamine
CID 106857068

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine?
The IUPAC name of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine (CID 106858043) is 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine.
What is the SMILES notation for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine?
The canonical SMILES for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine is C=C(C)CC(NCC)c1ccc(C)cc1Cl.
What is the InChIKey of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine?
The InChIKey is NAYFYZLILHUYIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN/c1-5-16-14(8-10(2)3)12-7-6-11(4)9-13(12)15/h6-7,9,14,16H,2,5,8H2,1,3-4H3.
What are the key properties of 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine?
1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine has a molecular weight of 237.77 g/mol, XLogP of 4.27, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4-methylphenyl)-N-ethyl-3-methylbut-3-en-1-amine is sourced from PubChem (CID 106858043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).