N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine

C13H19BrClNO — CID 2934466

IUPACN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-10(2)16-7-4-8-17-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyWSVRYVUHJOSJKB-UHFFFAOYSA-N
MW320.66 g/mol
LogP4.26
Rot. Bonds7

About N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine

N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine (PubChem CID 2934466) has the molecular formula C13H19BrClNO and a molecular weight of 320.66 g/mol. Its IUPAC name is N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine.

Molecular Properties

Compound NameN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
PubChem CID2934466
Molecular FormulaC13H19BrClNO
Molecular Weight320.66 g/mol
Exact Mass319.03
IUPAC NameN-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
SMILESCCC(C)NCCCOc1ccc(Br)cc1Cl
InChIInChI=1S/C13H19BrClNO/c1-3-10(2)16-7-4-8-17-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3
InChIKeyWSVRYVUHJOSJKB-UHFFFAOYSA-N
XLogP4.26
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.66
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2R)-N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine
CID 2181982
(2R)-N-[2-(2-chloro-4-methylphenoxy)ethyl]butan-2-amine
CID 2183230
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-1-amine
CID 2297485
2-(4-bromo-2-chlorophenoxy)-N-ethylethanamine
CID 6459407
(2S)-N-[3-(2,5-dichlorophenoxy)propyl]butan-2-amine
CID 2182170
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602
(2R)-N-[3-(2-bromophenoxy)propyl]butan-2-amine
CID 2182681
N-[2-(5-bromo-2-fluorophenoxy)ethyl]butan-2-amine
CID 114676978
(2S)-N-[2-[2-(2-chloro-4-methylphenoxy)ethoxy]ethyl]butan-2-amine
CID 2184444
(2R)-1-[2-(4-bromo-2-chlorophenoxy)ethylamino]propan-2-ol
CID 7375680
(2R)-N-[3-(4-chloronaphthalen-1-yl)oxypropyl]butan-2-amine
CID 2181440
N-[3-(2-tert-butyl-4-chlorophenoxy)propyl]butan-2-amine
CID 2935333

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine?
The IUPAC name of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine (CID 2934466) is N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine.
What is the SMILES notation for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine?
The canonical SMILES for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine is CCC(C)NCCCOc1ccc(Br)cc1Cl.
What is the InChIKey of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine?
The InChIKey is WSVRYVUHJOSJKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNO/c1-3-10(2)16-7-4-8-17-13-6-5-11(14)9-12(13)15/h5-6,9-10,16H,3-4,7-8H2,1-2H3.
What are the key properties of N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine?
N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine has a molecular weight of 320.66 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-2-chlorophenoxy)propyl]butan-2-amine is sourced from PubChem (CID 2934466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).