4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine

C13H19BrN2O — CID 63726450

IUPAC4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCCOC1)c1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-16(8-10-3-2-6-17-9-10)13-5-4-11(14)7-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyMTQLPCCDWXQAOL-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.89
Rot. Bonds3

About 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine

4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine (PubChem CID 63726450) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
PubChem CID63726450
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
SMILESCN(CC1CCCOC1)c1ccc(Br)cc1N
InChIInChI=1S/C13H19BrN2O/c1-16(8-10-3-2-6-17-9-10)13-5-4-11(14)7-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3
InChIKeyMTQLPCCDWXQAOL-UHFFFAOYSA-N
XLogP2.89
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.21
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-1-N-(cyclopropylmethyl)-1-N-methylbenzene-1,2-diamine
CID 60985000
5-bromo-2-(chloromethyl)-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 63712784
3-bromo-8-N-methyl-8-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 106949377
4-(aminomethyl)-2-bromo-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 82794478
4-fluoro-2-N-methyl-2-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726969
4-(aminomethyl)-3-bromo-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 107532389
1-[3-bromo-4-[methyl(oxan-3-ylmethyl)amino]phenyl]ethanol
CID 63711363
5-N-methyl-5-N-(oxan-3-ylmethyl)quinoline-5,8-diamine
CID 63726625
4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
CID 114088490
4-[(1S)-1-aminoethyl]-2-chloro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 78948262
4-(1-aminoethyl)-2-fluoro-N-methyl-N-(oxan-3-ylmethyl)aniline
CID 55227392
5-methyl-2-[methyl(oxan-3-ylmethyl)amino]benzenecarbothioamide
CID 107928994

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine (CID 63726450) is 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine is CN(CC1CCCOC1)c1ccc(Br)cc1N.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
The InChIKey is MTQLPCCDWXQAOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-16(8-10-3-2-6-17-9-10)13-5-4-11(14)7-12(13)15/h4-5,7,10H,2-3,6,8-9,15H2,1H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine is sourced from PubChem (CID 63726450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).