3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine

C16H20BrN3O — CID 106949377

IUPAC3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
SMILESCN(CC1CCCOC1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3O/c1-20(9-11-3-2-6-21-10-11)15-5-4-14(18)13-7-12(17)8-19-16(13)15/h4-5,7-8,11H,2-3,6,9-10,18H2,1H3
InChIKeyLVDLLOQEGJZJDJ-UHFFFAOYSA-N
MW350.26 g/mol
LogP3.44
Rot. Bonds3

About 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine

3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine (PubChem CID 106949377) has the molecular formula C16H20BrN3O and a molecular weight of 350.26 g/mol. Its IUPAC name is 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine.

Molecular Properties

Compound Name3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
PubChem CID106949377
Molecular FormulaC16H20BrN3O
Molecular Weight350.26 g/mol
Exact Mass349.08
IUPAC Name3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
SMILESCN(CC1CCCOC1)c1ccc(N)c2cc(Br)cnc12
InChIInChI=1S/C16H20BrN3O/c1-20(9-11-3-2-6-21-10-11)15-5-4-14(18)13-7-12(17)8-19-16(13)15/h4-5,7-8,11H,2-3,6,9-10,18H2,1H3
InChIKeyLVDLLOQEGJZJDJ-UHFFFAOYSA-N
XLogP3.44
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine 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-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 63726625
5-bromo-3-fluoro-N-methyl-N-[[(3R)-oxan-3-yl]methyl]pyridin-2-amine
CID 129413890
5-bromo-3-fluoro-N-methyl-N-[[(3S)-oxan-3-yl]methyl]pyridin-2-amine
CID 129413889
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
3-bromo-8-N-(cyclopropylmethyl)-8-N-propan-2-ylquinoline-5,8-diamine
CID 106949222
3-bromo-8-N-(cyclopropylmethyl)-8-N-propylquinoline-5,8-diamine
CID 106949079
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
5-bromo-N-methyl-3-(methylaminomethyl)-N-(oxan-3-ylmethyl)pyridin-2-amine
CID 63708110
3-bromo-8-N-methyl-8-N-(3-methylbutyl)quinoline-5,8-diamine
CID 106949135
3-bromo-8-N-(furan-3-ylmethyl)-8-N-methylquinoline-5,8-diamine
CID 106949132
5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63712784

Frequently Asked Questions

What is the IUPAC name of 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The IUPAC name of 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine (CID 106949377) is 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine.
What is the SMILES notation for 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The canonical SMILES for 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine is CN(CC1CCCOC1)c1ccc(N)c2cc(Br)cnc12.
What is the InChIKey of 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
The InChIKey is LVDLLOQEGJZJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20BrN3O/c1-20(9-11-3-2-6-21-10-11)15-5-4-14(18)13-7-12(17)8-19-16(13)15/h4-5,7-8,11H,2-3,6,9-10,18H2,1H3.
What are the key properties of 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine?
3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine has a molecular weight of 350.26 g/mol, XLogP of 3.44, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine is sourced from PubChem (CID 106949377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).