N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine

C14H21BrClNO2 — CID 62599602

IUPACN-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-11(2)18-8-3-6-17-7-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3
InChIKeyKZXMHTJCGUURBT-UHFFFAOYSA-N
MW350.68 g/mol
LogP3.89
Rot. Bonds9

About N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine

N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 62599602) has the molecular formula C14H21BrClNO2 and a molecular weight of 350.68 g/mol. Its IUPAC name is N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
PubChem CID62599602
Molecular FormulaC14H21BrClNO2
Molecular Weight350.68 g/mol
Exact Mass349.04
IUPAC NameN-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C14H21BrClNO2/c1-11(2)18-8-3-6-17-7-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3
InChIKeyKZXMHTJCGUURBT-UHFFFAOYSA-N
XLogP3.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.68
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
(2R)-1-[2-(4-bromo-2-chlorophenoxy)ethylamino]propan-2-ol
CID 7375680
(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2934466
N-[2-(4-bromo-2-propan-2-ylphenoxy)ethyl]pentan-1-amine
CID 115402876
3-(2-chloro-4-methylphenoxy)-N-(2-methoxyethyl)propan-1-amine
CID 62671685
N-[2-(4-bromo-2-methylphenoxy)ethyl]-4-methylpentan-1-amine
CID 63517402
N-[2-(2-fluoro-5-methylphenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 64855858
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588161
N-[2-(2-chloro-4-methylphenoxy)ethyl]-3-methylbutan-1-amine
CID 62672412
1-[3-(4-bromo-2-chlorophenoxy)propyl]-3-methylurea
CID 108882470

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine (CID 62599602) is N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCCOc1ccc(Br)cc1Cl.
What is the InChIKey of N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is KZXMHTJCGUURBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21BrClNO2/c1-11(2)18-8-3-6-17-7-9-19-14-5-4-12(15)10-13(14)16/h4-5,10-11,17H,3,6-9H2,1-2H3.
What are the key properties of N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine?
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 350.68 g/mol, XLogP of 3.89, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 62599602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).