3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine

C15H19BrClNO — CID 2195412

IUPAC3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine
SMILESC=CCN(CC=C)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO/c1-3-8-18(9-4-2)10-5-11-19-15-7-6-13(16)12-14(15)17/h3-4,6-7,12H,1-2,5,8-11H2
InChIKeyPXRCALSAQGFTNU-UHFFFAOYSA-N
MW344.68 g/mol
LogP4.55
Rot. Bonds9

About 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine

3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine (PubChem CID 2195412) has the molecular formula C15H19BrClNO and a molecular weight of 344.68 g/mol. Its IUPAC name is 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine.

Molecular Properties

Compound Name3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine
PubChem CID2195412
Molecular FormulaC15H19BrClNO
Molecular Weight344.68 g/mol
Exact Mass343.03
IUPAC Name3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine
SMILESC=CCN(CC=C)CCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C15H19BrClNO/c1-3-8-18(9-4-2)10-5-11-19-15-7-6-13(16)12-14(15)17/h3-4,6-7,12H,1-2,5,8-11H2
InChIKeyPXRCALSAQGFTNU-UHFFFAOYSA-N
XLogP4.55
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.68
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-2-chlorophenoxy)-N,N-diethylacetamide
CID 885680
2-(4-Bromo-2-chlorophenoxy)-1-(pyrrolidin-1-yl)ethanone
CID 885808
2-(4-bromo-2-chlorophenoxy)-N,N-di(propan-2-yl)acetamide
CID 2230655
4-[2-[2-(4-Bromo-2-chlorophenoxy)ethoxy]ethyl]morpholine
CID 2297135
1-(3-(4-Bromo-2-chlorophenoxy)propyl)-4-methylpiperidine
CID 2364329
[4-(4-Bromo-2-chlorophenoxy)butyl]dimethylamine oxalate
CID 2935606
Allyl 4-bromo-2-chlorophenyl ether
CID 3359713
Cambridge id 7343989
CID 2184535
4-(2-(4-Bromo-2-chlorophenoxy)ethyl)morpholine
CID 803740
2-(4-Bromo-2-chlorophenoxy)propanenitrile
CID 20480831
Cambridge id 7337957
CID 2183678
4-(2-chlorophenoxy)-1-methyl-3,6-dihydro-2H-pyridine
CID 10263021

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine?
The IUPAC name of 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine (CID 2195412) is 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine.
What is the SMILES notation for 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine?
The canonical SMILES for 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine is C=CCN(CC=C)CCCOc1ccc(Br)cc1Cl.
What is the InChIKey of 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine?
The InChIKey is PXRCALSAQGFTNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrClNO/c1-3-8-18(9-4-2)10-5-11-19-15-7-6-13(16)12-14(15)17/h3-4,6-7,12H,1-2,5,8-11H2.
What are the key properties of 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine?
3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine has a molecular weight of 344.68 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-chlorophenoxy)-N,N-bis(prop-2-enyl)propan-1-amine is sourced from PubChem (CID 2195412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).