1-(3,4-dichlorophenyl)but-3-en-1-amine

C10H11Cl2N — CID 15852699

IUPAC1-(3,4-dichlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2
InChIKeyBPVOONIUUFFFOR-UHFFFAOYSA-N
MW216.11 g/mol
LogP3.57
Rot. Bonds3

About 1-(3,4-dichlorophenyl)but-3-en-1-amine

1-(3,4-dichlorophenyl)but-3-en-1-amine (PubChem CID 15852699) has the molecular formula C10H11Cl2N and a molecular weight of 216.11 g/mol. Its IUPAC name is 1-(3,4-dichlorophenyl)but-3-en-1-amine.

Molecular Properties

Compound Name1-(3,4-dichlorophenyl)but-3-en-1-amine
PubChem CID15852699
Molecular FormulaC10H11Cl2N
Molecular Weight216.11 g/mol
Exact Mass215.03
IUPAC Name1-(3,4-dichlorophenyl)but-3-en-1-amine
SMILESC=CCC(N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H11Cl2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2
InChIKeyBPVOONIUUFFFOR-UHFFFAOYSA-N
XLogP3.57
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.11
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dichlorophenyl)but-3-en-1-amine?
The IUPAC name of 1-(3,4-dichlorophenyl)but-3-en-1-amine (CID 15852699) is 1-(3,4-dichlorophenyl)but-3-en-1-amine.
What is the SMILES notation for 1-(3,4-dichlorophenyl)but-3-en-1-amine?
The canonical SMILES for 1-(3,4-dichlorophenyl)but-3-en-1-amine is C=CCC(N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 1-(3,4-dichlorophenyl)but-3-en-1-amine?
The InChIKey is BPVOONIUUFFFOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11Cl2N/c1-2-3-10(13)7-4-5-8(11)9(12)6-7/h2,4-6,10H,1,3,13H2.
What are the key properties of 1-(3,4-dichlorophenyl)but-3-en-1-amine?
1-(3,4-dichlorophenyl)but-3-en-1-amine has a molecular weight of 216.11 g/mol, XLogP of 3.57, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dichlorophenyl)but-3-en-1-amine is sourced from PubChem (CID 15852699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).