[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine

C13H20BrNO2 — CID 102814553

IUPAC[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
SMILESCCCCOCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-13-8-11(10-15)7-12(14)9-13/h7-9H,2-6,10,15H2,1H3
InChIKeyZDDSFGXMVRNZGW-UHFFFAOYSA-N
MW302.21 g/mol
LogP3.10
Rot. Bonds8

About [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine

[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine (PubChem CID 102814553) has the molecular formula C13H20BrNO2 and a molecular weight of 302.21 g/mol. Its IUPAC name is [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
PubChem CID102814553
Molecular FormulaC13H20BrNO2
Molecular Weight302.21 g/mol
Exact Mass301.07
IUPAC Name[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine
SMILESCCCCOCCOc1cc(Br)cc(CN)c1
InChIInChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-13-8-11(10-15)7-12(14)9-13/h7-9H,2-6,10,15H2,1H3
InChIKeyZDDSFGXMVRNZGW-UHFFFAOYSA-N
XLogP3.10
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.21
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 103566173
[4-[2-(2-butoxyethoxy)ethoxy]phenyl]methanamine
CID 43254346
[3-bromo-5-(2-propan-2-yloxyethoxy)phenyl]methanamine
CID 102814524
[3-bromo-5-(4-methylpentoxy)phenyl]methanamine
CID 102814559
[4-(2-hexoxyethoxy)phenyl]methanamine
CID 43254396
[3-bromo-4-(2-butoxyethoxy)-5-methoxyphenyl]methanamine
CID 54856586
1,3-dibromo-5-propoxybenzene
CID 58270933
[3-bromo-5-(3-methoxy-3-methylbutoxy)phenyl]methanamine
CID 106664811
[4-(3-pentoxypropoxy)phenyl]methanamine
CID 43275017
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
[3-[3-(2-propoxyethoxy)propoxy]phenyl]methanamine
CID 55231654
4-(3,5-dibromophenoxy)butan-1-amine
CID 58473620

Frequently Asked Questions

What is the IUPAC name of [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine?
The IUPAC name of [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine (CID 102814553) is [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine.
What is the SMILES notation for [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine?
The canonical SMILES for [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine is CCCCOCCOc1cc(Br)cc(CN)c1.
What is the InChIKey of [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine?
The InChIKey is ZDDSFGXMVRNZGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20BrNO2/c1-2-3-4-16-5-6-17-13-8-11(10-15)7-12(14)9-13/h7-9H,2-6,10,15H2,1H3.
What are the key properties of [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine?
[3-bromo-5-(2-butoxyethoxy)phenyl]methanamine has a molecular weight of 302.21 g/mol, XLogP of 3.10, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-5-(2-butoxyethoxy)phenyl]methanamine is sourced from PubChem (CID 102814553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).