N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine

C13H19BrN2O — CID 60790714

IUPACN-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(N)cc1Br)C1CCOCC1
InChIInChI=1S/C13H19BrN2O/c1-16(12-4-6-17-7-5-12)9-10-2-3-11(15)8-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyRPPQMJJOFSGWLV-UHFFFAOYSA-N
MW299.21 g/mol
LogP2.64
Rot. Bonds3

About N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine

N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine (PubChem CID 60790714) has the molecular formula C13H19BrN2O and a molecular weight of 299.21 g/mol. Its IUPAC name is N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine.

Molecular Properties

Compound NameN-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
PubChem CID60790714
Molecular FormulaC13H19BrN2O
Molecular Weight299.21 g/mol
Exact Mass298.07
IUPAC NameN-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine
SMILESCN(Cc1ccc(N)cc1Br)C1CCOCC1
InChIInChI=1S/C13H19BrN2O/c1-16(12-4-6-17-7-5-12)9-10-2-3-11(15)8-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3
InChIKeyRPPQMJJOFSGWLV-UHFFFAOYSA-N
XLogP2.64
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 ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine 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

3-Bromo-4-((dimethylamino)methyl)aniline
CID 10585478
N-((4-aminophenyl)methyl)oxan-4-amine
CID 115212399
(4-Amino-benzyl)-methyl-(tetrahydro-pyran-4-yl)-amine
CID 9877845
4-(3-Bromo-4-methylphenyl)morpholine
CID 79021519
2-Bromo-3-fluoro-4-(oxan-4-ylamino)benzonitrile
CID 107533264
3-Bromo-4-[[propyl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006509
3-Bromo-4-[[propan-2-yl(2,2,2-trifluoroethyl)amino]methyl]aniline
CID 55006844
3-Bromo-4-[[(2-fluorophenyl)methyl-methylamino]methyl]aniline
CID 60791829
3-Bromo-4-[[(4-fluorophenyl)methyl-methylamino]methyl]aniline
CID 60791830
3-Bromo-4-[[(3-fluorophenyl)methyl-methylamino]methyl]aniline
CID 60796366
3-Bromo-4-[[1-(2-fluorophenyl)ethyl-methylamino]methyl]aniline
CID 62978240
N-[(4-amino-3-fluorophenyl)methyl]-N-methyloxan-4-amine
CID 63188643

Frequently Asked Questions

What is the IUPAC name of N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine?
The IUPAC name of N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine (CID 60790714) is N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine.
What is the SMILES notation for N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine?
The canonical SMILES for N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine is CN(Cc1ccc(N)cc1Br)C1CCOCC1.
What is the InChIKey of N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine?
The InChIKey is RPPQMJJOFSGWLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O/c1-16(12-4-6-17-7-5-12)9-10-2-3-11(15)8-13(10)14/h2-3,8,12H,4-7,9,15H2,1H3.
What are the key properties of N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine?
N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine has a molecular weight of 299.21 g/mol, XLogP of 2.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-amino-2-bromophenyl)methyl]-N-methyloxan-4-amine is sourced from PubChem (CID 60790714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).