4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine

C13H19BrN2O — CID 114088490

IUPAC4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CN(C)c2ccc(Br)cc2N)O1
InChIInChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3
InChIKeyDOZQFEKRAXNTTJ-UHFFFAOYSA-N
MW299.21 g/mol
LogP3.04
Rot. Bonds3

About 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine

4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine (PubChem CID 114088490) 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-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine.

Molecular Properties

Compound Name4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
PubChem CID114088490
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC Name4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine
SMILESCC1CCC(CN(C)c2ccc(Br)cc2N)O1
InChIInChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3
InChIKeyDOZQFEKRAXNTTJ-UHFFFAOYSA-N
XLogP3.04
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 ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-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-(cyclopropylmethyl)-1-N-methylbenzene-1,2-diamine
CID 60985000
4-N-methyl-4-N-[(5-methyloxolan-2-yl)methyl]pyridine-3,4-diamine
CID 103134990
4-bromo-1-N-methyl-1-N-(oxan-3-ylmethyl)benzene-1,2-diamine
CID 63726450
(1R)-1-[4-bromo-2-[(5-methyloxolan-2-yl)methoxy]phenyl]ethanamine
CID 103133522
4-fluoro-1-N-methyl-1-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 61431331
4-bromo-1-N-[(3-bromophenyl)methyl]-1-N-methylbenzene-1,2-diamine
CID 61415618
4-bromo-1-N-(1-cyclopropylethyl)-1-N-methylbenzene-1,2-diamine
CID 43568860
N-(2-amino-4-bromophenyl)-N-methylcyclopentanesulfonamide
CID 114088427
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxolan-2-ylmethyl)aniline
CID 82972442
5-bromo-2-[(5-methyloxolan-2-yl)methoxy]benzoic acid
CID 103134531
2-(1-aminoethyl)-4-bromo-N-methyl-N-(oxan-2-ylmethyl)aniline
CID 82971512
2-[2-amino-N-[(5-methyloxolan-2-yl)methyl]anilino]acetic acid
CID 103134997

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The IUPAC name of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine (CID 114088490) is 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine.
What is the SMILES notation for 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The canonical SMILES for 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine is CC1CCC(CN(C)c2ccc(Br)cc2N)O1.
What is the InChIKey of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
The InChIKey is DOZQFEKRAXNTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-9-3-5-11(17-9)8-16(2)13-6-4-10(14)7-12(13)15/h4,6-7,9,11H,3,5,8,15H2,1-2H3.
What are the key properties of 4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine?
4-bromo-1-N-methyl-1-N-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine has a molecular weight of 299.21 g/mol, XLogP of 3.04, 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-[(5-methyloxolan-2-yl)methyl]benzene-1,2-diamine is sourced from PubChem (CID 114088490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).