(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine

C12H15Cl2N — CID 81430289

IUPAC(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
SMILESC[C@@H](NC/C=C/CCl)c1ccc(Cl)cc1
InChIInChI=1S/C12H15Cl2N/c1-10(15-9-3-2-8-13)11-4-6-12(14)7-5-11/h2-7,10,15H,8-9H2,1H3/b3-2+/t10-/m1/s1
InChIKeyQHNQHPNBSMKGBH-VMZHVLLKSA-N
MW244.16 g/mol
LogP3.79
Rot. Bonds5

About (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine

(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine (PubChem CID 81430289) has the molecular formula C12H15Cl2N and a molecular weight of 244.16 g/mol. Its IUPAC name is (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine.

Molecular Properties

Compound Name(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
PubChem CID81430289
Molecular FormulaC12H15Cl2N
Molecular Weight244.16 g/mol
Exact Mass243.06
IUPAC Name(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine
SMILESC[C@@H](NC/C=C/CCl)c1ccc(Cl)cc1
InChIInChI=1S/C12H15Cl2N/c1-10(15-9-3-2-8-13)11-4-6-12(14)7-5-11/h2-7,10,15H,8-9H2,1H3/b3-2+/t10-/m1/s1
InChIKeyQHNQHPNBSMKGBH-VMZHVLLKSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.16
LogP ≤ 53.79
H-Bond Donors ≤ 51
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

(E)-4-chloro-N-[1-(4-methoxyphenyl)ethyl]but-2-en-1-amine
CID 81430269
(E)-N-[1-(3-bromophenyl)ethyl]-4-chlorobut-2-en-1-amine
CID 81430984
(E)-N-[1-(4-chlorophenyl)ethyl]pent-3-en-1-amine
CID 115890056
(E)-3-chloro-N-[1-(4-methylphenyl)ethyl]prop-2-en-1-amine
CID 103912955
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-methylbut-2-enoic acid
CID 103257177
(E)-3-chloro-N-[1-(4-fluorophenyl)ethyl]prop-2-en-1-amine
CID 103912541
(1R)-N-[(4-chlorophenyl)methyl]-1-(4-methoxyphenyl)ethanamine
CID 28738276
(Z)-4-[[(1R)-1-(4-chlorophenyl)ethyl]amino]-2-ethylbut-2-enoic acid
CID 103257200
N-[(1R)-1-(4-chlorophenyl)ethyl]-3,3-dimethylbutan-1-amine
CID 81356230
N'-[1-(4-chlorophenyl)ethyl]propane-1,3-diamine
CID 60889323
(E)-N-[(1R)-1-(4-methylphenyl)ethyl]but-2-en-1-amine
CID 107899120
N-[1-(4-chlorophenyl)ethyl]butan-1-amine
CID 43177996

Frequently Asked Questions

What is the IUPAC name of (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine?
The IUPAC name of (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine (CID 81430289) is (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine.
What is the SMILES notation for (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine?
The canonical SMILES for (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine is C[C@@H](NC/C=C/CCl)c1ccc(Cl)cc1.
What is the InChIKey of (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine?
The InChIKey is QHNQHPNBSMKGBH-VMZHVLLKSA-N. The full InChI is InChI=1S/C12H15Cl2N/c1-10(15-9-3-2-8-13)11-4-6-12(14)7-5-11/h2-7,10,15H,8-9H2,1H3/b3-2+/t10-/m1/s1.
What are the key properties of (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine?
(E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine has a molecular weight of 244.16 g/mol, XLogP of 3.79, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-chloro-N-[(1R)-1-(4-chlorophenyl)ethyl]but-2-en-1-amine is sourced from PubChem (CID 81430289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).