1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine

C14H22BrNO2 — CID 62912403

IUPAC1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCOC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-10(2)17-7-8-18-14-6-5-12(9-13(14)15)11(3)16-4/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyKXWWTNIUUFUVDJ-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.53
Rot. Bonds7

About 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine

1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine (PubChem CID 62912403) has the molecular formula C14H22BrNO2 and a molecular weight of 316.24 g/mol. Its IUPAC name is 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
PubChem CID62912403
Molecular FormulaC14H22BrNO2
Molecular Weight316.24 g/mol
Exact Mass315.08
IUPAC Name1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine
SMILESCNC(C)c1ccc(OCCOC(C)C)c(Br)c1
InChIInChI=1S/C14H22BrNO2/c1-10(2)17-7-8-18-14-6-5-12(9-13(14)15)11(3)16-4/h5-6,9-11,16H,7-8H2,1-4H3
InChIKeyKXWWTNIUUFUVDJ-UHFFFAOYSA-N
XLogP3.53
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.53
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

1-[3-bromo-4-(2-propoxyethoxy)phenyl]-N-methylethanamine
CID 55233854
5-[2-bromo-4-[1-(methylamino)ethyl]phenoxy]pentan-1-ol
CID 114216751
1-[3-chloro-4-(2-ethoxyethoxy)phenyl]-N-methylethanamine
CID 62911552
N-[1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethyl]propan-1-amine
CID 55131505
(1R)-1-(3-bromo-4-chlorophenyl)-N-methylethanamine
CID 130682400
1-[3-methoxy-4-(3-methoxypropoxy)phenyl]-N-methylethanamine
CID 54935544
1-[3-bromo-4-(1-phenylethoxy)phenyl]-N-methylethanamine
CID 62910673
1-(4-butoxy-3-methoxyphenyl)-N-methylethanamine
CID 43279392
1-(3-bromo-4-octoxyphenyl)-N-ethylethanamine
CID 63533481
1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
1-[3-bromo-4-(2,3-dichlorophenoxy)phenyl]-N-methylethanamine
CID 63532866
1-[3-chloro-4-(2-propan-2-yloxyethoxy)phenyl]ethanamine
CID 62912402

Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine?
The IUPAC name of 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine (CID 62912403) is 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine.
What is the SMILES notation for 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine?
The canonical SMILES for 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine is CNC(C)c1ccc(OCCOC(C)C)c(Br)c1.
What is the InChIKey of 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine?
The InChIKey is KXWWTNIUUFUVDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO2/c1-10(2)17-7-8-18-14-6-5-12(9-13(14)15)11(3)16-4/h5-6,9-11,16H,7-8H2,1-4H3.
What are the key properties of 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine?
1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine has a molecular weight of 316.24 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-4-(2-propan-2-yloxyethoxy)phenyl]-N-methylethanamine is sourced from PubChem (CID 62912403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).