3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline

C15H17BrN2O — CID 103350319

IUPAC3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
SMILESNc1cc(Br)cc(COCCCc2ccncc2)c1
InChIInChI=1S/C15H17BrN2O/c16-14-8-13(9-15(17)10-14)11-19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7,11,17H2
InChIKeyIRSIBIXAKKSXAL-UHFFFAOYSA-N
MW321.22 g/mol
LogP3.58
Rot. Bonds6

About 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline

3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline (PubChem CID 103350319) has the molecular formula C15H17BrN2O and a molecular weight of 321.22 g/mol. Its IUPAC name is 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline.

Molecular Properties

Compound Name3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
PubChem CID103350319
Molecular FormulaC15H17BrN2O
Molecular Weight321.22 g/mol
Exact Mass320.05
IUPAC Name3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline
SMILESNc1cc(Br)cc(COCCCc2ccncc2)c1
InChIInChI=1S/C15H17BrN2O/c16-14-8-13(9-15(17)10-14)11-19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7,11,17H2
InChIKeyIRSIBIXAKKSXAL-UHFFFAOYSA-N
XLogP3.58
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.22
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-5-(3-methoxypropoxymethyl)aniline
CID 103350346
3-bromo-5-(2-butoxyethoxymethyl)aniline
CID 103350307
3-bromo-5-(propoxymethyl)aniline
CID 103350334
4-ethoxy-3-(3-pyridin-4-ylpropoxymethyl)aniline
CID 43260207
4-fluoro-2-(3-pyridin-4-ylpropoxymethyl)aniline
CID 43443918
4-[3-(pyridin-4-ylmethoxy)propoxymethyl]pyridine
CID 59757640
5-bromo-2-(3-pyridin-4-ylpropoxy)pyridin-3-amine
CID 61228872
[2-methoxy-5-(3-pyridin-4-ylpropoxymethyl)phenyl]methanamine
CID 65338927
[5-fluoro-2-(3-pyridin-4-ylpropoxymethyl)phenyl]methanamine
CID 63289557
2,2-dimethyl-4-(3-pyridin-4-ylpropoxy)butan-1-amine
CID 65248803
[5-methyl-4-(3-pyridin-4-ylpropoxymethyl)thiophen-2-yl]methanamine
CID 80729712
3-pyridin-4-ylpropyl 4-bromobenzoate
CID 52893750

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline?
The IUPAC name of 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline (CID 103350319) is 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline.
What is the SMILES notation for 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline?
The canonical SMILES for 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline is Nc1cc(Br)cc(COCCCc2ccncc2)c1.
What is the InChIKey of 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline?
The InChIKey is IRSIBIXAKKSXAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrN2O/c16-14-8-13(9-15(17)10-14)11-19-7-1-2-12-3-5-18-6-4-12/h3-6,8-10H,1-2,7,11,17H2.
What are the key properties of 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline?
3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline has a molecular weight of 321.22 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(3-pyridin-4-ylpropoxymethyl)aniline is sourced from PubChem (CID 103350319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).