4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine

C13H17Cl2N — CID 77051639

IUPAC4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine
SMILESCC(c1ccc(Cl)cc1)N(C)CC=CCCl
InChIInChI=1S/C13H17Cl2N/c1-11(16(2)10-4-3-9-14)12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3
InChIKeySPYUYGGDIZWXSW-UHFFFAOYSA-N
MW258.19 g/mol
LogP4.13
Rot. Bonds5

About 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine

4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine (PubChem CID 77051639) has the molecular formula C13H17Cl2N and a molecular weight of 258.19 g/mol. Its IUPAC name is 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine.

Molecular Properties

Compound Name4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine
PubChem CID77051639
Molecular FormulaC13H17Cl2N
Molecular Weight258.19 g/mol
Exact Mass257.07
IUPAC Name4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine
SMILESCC(c1ccc(Cl)cc1)N(C)CC=CCCl
InChIInChI=1S/C13H17Cl2N/c1-11(16(2)10-4-3-9-14)12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3
InChIKeySPYUYGGDIZWXSW-UHFFFAOYSA-N
XLogP4.13
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-(2-bromoethyl)-1-(4-chlorophenyl)-N-methylethanamine
CID 62984148
3-[1-(4-chlorophenyl)ethyl-methylamino]-2-methylpropanenitrile
CID 55149256
N'-[1-(4-chlorophenyl)ethyl]-N'-methylpropane-1,3-diamine
CID 62980472
(1S)-1-(4-chlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 138056238
2-(chloromethyl)-N-[1-(4-chlorophenyl)ethyl]-N-methylprop-2-en-1-amine
CID 103067829
1-N-[1-(4-chlorophenyl)ethyl]-1-N,2-N-dimethylpropane-1,2-diamine
CID 62979943
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
CID 81430289
3-[1-(4-chlorophenyl)ethyl-methylamino]-2,2-dimethylpropanal
CID 55140473
1-(4-chlorophenyl)-N-methyl-N-(pyrrolidin-2-ylmethyl)ethanamine
CID 62980654
1-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]cyclobutan-1-amine
CID 81170816
N-[1-(4-chlorophenyl)ethyl]-N-methylpropan-2-amine
CID 101225058
N'-[1-(4-chlorophenyl)ethyl]-N'-methyl-N-prop-2-enylethane-1,2-diamine
CID 62983688

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine?
The IUPAC name of 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine (CID 77051639) is 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine.
What is the SMILES notation for 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine?
The canonical SMILES for 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine is CC(c1ccc(Cl)cc1)N(C)CC=CCCl.
What is the InChIKey of 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine?
The InChIKey is SPYUYGGDIZWXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Cl2N/c1-11(16(2)10-4-3-9-14)12-5-7-13(15)8-6-12/h3-8,11H,9-10H2,1-2H3.
What are the key properties of 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine?
4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine has a molecular weight of 258.19 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-(4-chlorophenyl)ethyl]-N-methylbut-2-en-1-amine is sourced from PubChem (CID 77051639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).