4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline

C12H18BrNO3 — CID 103400937

IUPAC4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
SMILESCOCCOCCCOc1cc(Br)ccc1N
InChIInChI=1S/C12H18BrNO3/c1-15-7-8-16-5-2-6-17-12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3
InChIKeyKNNVSGQQJNIDAK-UHFFFAOYSA-N
MW304.18 g/mol
LogP2.46
Rot. Bonds8

About 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline

4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline (PubChem CID 103400937) has the molecular formula C12H18BrNO3 and a molecular weight of 304.18 g/mol. Its IUPAC name is 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline.

Molecular Properties

Compound Name4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
PubChem CID103400937
Molecular FormulaC12H18BrNO3
Molecular Weight304.18 g/mol
Exact Mass303.05
IUPAC Name4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
SMILESCOCCOCCCOc1cc(Br)ccc1N
InChIInChI=1S/C12H18BrNO3/c1-15-7-8-16-5-2-6-17-12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3
InChIKeyKNNVSGQQJNIDAK-UHFFFAOYSA-N
XLogP2.46
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.18
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline 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

4-bromo-2-(2-ethoxyethoxy)aniline
CID 65342534
4-bromo-2-(methoxymethoxy)aniline
CID 167459517
4-amino-3-[3-(2-methoxyethoxy)propoxy]-N,N-dimethylbenzamide
CID 103400871
5-bromo-4-[3-(2-methoxyethoxy)propoxy]-2-methylaniline
CID 114048423
4-bromo-2-[2-(3-methoxypropoxy)ethoxy]benzenecarbothioamide
CID 103177666
2-[2-(3-methoxypropoxy)ethoxy]aniline
CID 60918283
3-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline
CID 103408903
1-[5-bromo-2-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylethanamine
CID 103403029
2-(3-methoxypropoxy)-4-methylaniline
CID 26189547
1-bromo-3-[3-(2-methoxyethoxy)propoxy]benzene
CID 103409891
4-bromo-2-[2-[(2-methylpropan-2-yl)oxy]ethoxy]aniline
CID 112587064
5-bromo-2-[3-(2-methoxyethoxy)propoxy]pyridin-3-amine
CID 103400992

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The IUPAC name of 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline (CID 103400937) is 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline.
What is the SMILES notation for 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The canonical SMILES for 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline is COCCOCCCOc1cc(Br)ccc1N.
What is the InChIKey of 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
The InChIKey is KNNVSGQQJNIDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO3/c1-15-7-8-16-5-2-6-17-12-9-10(13)3-4-11(12)14/h3-4,9H,2,5-8,14H2,1H3.
What are the key properties of 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline?
4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline has a molecular weight of 304.18 g/mol, XLogP of 2.46, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[3-(2-methoxyethoxy)propoxy]aniline is sourced from PubChem (CID 103400937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).