(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine

C14H22BrNO3 — CID 103403037

IUPAC(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
SMILESCOCCOCCCOc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-11(16)12-4-5-14(13(15)10-12)19-7-3-6-18-9-8-17-2/h4-5,10-11H,3,6-9,16H2,1-2H3/t11-/m0/s1
InChIKeyDLAVJPJJBCVPDQ-NSHDSACASA-N
MW332.24 g/mol
LogP2.90
Rot. Bonds9

About (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine

(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine (PubChem CID 103403037) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
PubChem CID103403037
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
SMILESCOCCOCCCOc1ccc([C@H](C)N)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-11(16)12-4-5-14(13(15)10-12)19-7-3-6-18-9-8-17-2/h4-5,10-11H,3,6-9,16H2,1-2H3/t11-/m0/s1
InChIKeyDLAVJPJJBCVPDQ-NSHDSACASA-N
XLogP2.90
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-bromo-4-(2-methoxyethoxy)phenyl]ethanamine
CID 62911727
(1R)-1-[3-bromo-4-(2-ethoxyethoxy)phenyl]ethanamine
CID 78937706
2-bromo-1-[3-(2-methoxyethoxy)propoxy]-4-methylbenzene
CID 103409894
(1R)-1-[3-fluoro-4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethanamine
CID 104561031
(1R)-1-[4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine
CID 103402999
(1S)-1-[3-chloro-4-(4-methoxybutoxy)phenyl]ethanamine
CID 113436828
(1R)-1-[3-bromo-4-(1-methoxypropan-2-yloxy)phenyl]ethanamine
CID 78956397
(1R)-1-(3-bromo-4-methoxyphenyl)ethanamine
CID 7047696
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329
1-[4-(4-methoxybutoxy)-3-methylphenyl]ethanamine
CID 113436823
(1R)-1-[3-bromo-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanamine
CID 78938265
6-bicyclo[3.1.0]hexanyl-[3-bromo-4-(2-methoxyethoxy)phenyl]methanamine
CID 104658143

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine?
The IUPAC name of (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine (CID 103403037) is (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine.
What is the SMILES notation for (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine?
The canonical SMILES for (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine is COCCOCCCOc1ccc([C@H](C)N)cc1Br.
What is the InChIKey of (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine?
The InChIKey is DLAVJPJJBCVPDQ-NSHDSACASA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-11(16)12-4-5-14(13(15)10-12)19-7-3-6-18-9-8-17-2/h4-5,10-11H,3,6-9,16H2,1-2H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine?
(1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine has a molecular weight of 332.24 g/mol, XLogP of 2.90, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanamine is sourced from PubChem (CID 103403037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).