2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine

C14H19Cl2N — CID 102640703

IUPAC2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCC)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N/c1-4-14(3,10-17-5-2)9-11-8-12(15)6-7-13(11)16/h4,6-8,17H,1,5,9-10H2,2-3H3
InChIKeySMPWUTHXONMOCB-UHFFFAOYSA-N
MW272.22 g/mol
LogP4.34
Rot. Bonds6

About 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine

2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine (PubChem CID 102640703) has the molecular formula C14H19Cl2N and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine.

Molecular Properties

Compound Name2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
PubChem CID102640703
Molecular FormulaC14H19Cl2N
Molecular Weight272.22 g/mol
Exact Mass271.09
IUPAC Name2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine
SMILESC=CC(C)(CNCC)Cc1cc(Cl)ccc1Cl
InChIInChI=1S/C14H19Cl2N/c1-4-14(3,10-17-5-2)9-11-8-12(15)6-7-13(11)16/h4,6-8,17H,1,5,9-10H2,2-3H3
InChIKeySMPWUTHXONMOCB-UHFFFAOYSA-N
XLogP4.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 54.34
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

2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,4-dichlorobenzene
CID 102642341
N-tert-butyl-2-[(2,4-dichlorophenyl)methyl]-2-methylbut-3-en-1-amine
CID 102641300
N-ethyl-2-methyl-2-[(2-methylphenyl)methyl]but-3-en-1-amine
CID 102640742
2-[(2,4-dichlorophenyl)methyl]-2-methyl-N-propan-2-ylbut-3-en-1-amine
CID 102640971
1-(2,5-dichlorophenyl)-2-methyl-3-(propylamino)propan-2-ol
CID 66039856
2-[(2,5-dichlorophenyl)methyl]-2-ethyl-N-propylbutan-1-amine
CID 65318529
3-(5-chloro-2-fluorophenyl)-N-ethyl-2,2-dimethylpropan-1-amine
CID 103049675
2-[(3-chloro-2-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102859325
2-[(2,5-dichlorophenyl)methyl]-2-ethyl-N-methylbutan-1-amine
CID 65318481
1-(2,4-dichlorophenyl)-3-(ethylamino)-2-methylpropan-2-ol
CID 66039611
2-[(2-chloro-3-fluorophenyl)methyl]-2-methyl-N-propylbut-3-en-1-amine
CID 102640860
2-[2-(bromomethyl)-2-methylbutyl]-1,4-dichlorobenzene
CID 66050273

Frequently Asked Questions

What is the IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine?
The IUPAC name of 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine (CID 102640703) is 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine.
What is the SMILES notation for 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine?
The canonical SMILES for 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine is C=CC(C)(CNCC)Cc1cc(Cl)ccc1Cl.
What is the InChIKey of 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine?
The InChIKey is SMPWUTHXONMOCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2N/c1-4-14(3,10-17-5-2)9-11-8-12(15)6-7-13(11)16/h4,6-8,17H,1,5,9-10H2,2-3H3.
What are the key properties of 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine?
2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine has a molecular weight of 272.22 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,5-dichlorophenyl)methyl]-N-ethyl-2-methylbut-3-en-1-amine is sourced from PubChem (CID 102640703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).