[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine

C14H22BrNO3 — CID 103181139

IUPAC[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
SMILESCOCCCOCCOCc1ccc(CN)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-17-5-2-6-18-7-8-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,10-11,16H2,1H3
InChIKeyGQBQRTBQLWVCBI-UHFFFAOYSA-N
MW332.24 g/mol
LogP2.48
Rot. Bonds10

About [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine

[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine (PubChem CID 103181139) has the molecular formula C14H22BrNO3 and a molecular weight of 332.24 g/mol. Its IUPAC name is [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
PubChem CID103181139
Molecular FormulaC14H22BrNO3
Molecular Weight332.24 g/mol
Exact Mass331.08
IUPAC Name[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
SMILESCOCCCOCCOCc1ccc(CN)cc1Br
InChIInChI=1S/C14H22BrNO3/c1-17-5-2-6-18-7-8-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,10-11,16H2,1H3
InChIKeyGQBQRTBQLWVCBI-UHFFFAOYSA-N
XLogP2.48
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 52.48
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

[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
[3-fluoro-4-(3-methoxypropoxymethyl)phenyl]methanamine
CID 60919309
N-[[3-bromo-4-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]ethanamine
CID 103406158
[3,5-dibromo-4-[2-(3-methoxypropoxy)ethoxy]phenyl]methanamine
CID 107741510
2-bromo-1-methoxy-4-[2-(3-methoxypropoxy)ethoxymethyl]benzene
CID 103179412
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 102772379
[2-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103177032
2-bromo-4-fluoro-1-[2-(2-methoxyethoxy)ethoxymethyl]benzene
CID 104564389
1,4-dibromo-2,5-bis[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxymethyl]benzene
CID 134128519
[2-methoxy-5-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methanamine
CID 103401488
3-[3-bromo-4-(methoxymethyl)phenyl]propan-1-amine
CID 83901605
3-fluoro-4-(3-methoxypropoxymethyl)aniline
CID 64768894

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine?
The IUPAC name of [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine (CID 103181139) is [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine?
The canonical SMILES for [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine is COCCCOCCOCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine?
The InChIKey is GQBQRTBQLWVCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNO3/c1-17-5-2-6-18-7-8-19-11-13-4-3-12(10-16)9-14(13)15/h3-4,9H,2,5-8,10-11,16H2,1H3.
What are the key properties of [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine?
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine has a molecular weight of 332.24 g/mol, XLogP of 2.48, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine is sourced from PubChem (CID 103181139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).