N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine

C11H15BrClNO2 — CID 115651584

IUPACN-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1ccc(Br)cc1Cl)OC
InChIInChI=1S/C11H15BrClNO2/c1-15-11(16-2)7-14-6-8-3-4-9(12)5-10(8)13/h3-5,11,14H,6-7H2,1-2H3
InChIKeyGKRHGJZXGKOAEX-UHFFFAOYSA-N
MW308.60 g/mol
LogP2.81
Rot. Bonds6

About N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine

N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine (PubChem CID 115651584) has the molecular formula C11H15BrClNO2 and a molecular weight of 308.60 g/mol. Its IUPAC name is N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine.

Molecular Properties

Compound NameN-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
PubChem CID115651584
Molecular FormulaC11H15BrClNO2
Molecular Weight308.60 g/mol
Exact Mass307.00
IUPAC NameN-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine
SMILESCOC(CNCc1ccc(Br)cc1Cl)OC
InChIInChI=1S/C11H15BrClNO2/c1-15-11(16-2)7-14-6-8-3-4-9(12)5-10(8)13/h3-5,11,14H,6-7H2,1-2H3
InChIKeyGKRHGJZXGKOAEX-UHFFFAOYSA-N
XLogP2.81
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.60
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine 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

N-[(5-bromo-2-chlorophenyl)methyl]-2-methoxypropan-1-amine
CID 102795107
N-[(4-bromo-2-chlorophenyl)methyl]-1-(2,4-dimethoxyphenyl)methanamine
CID 115595290
2-[(4-bromo-2-chlorophenyl)methylamino]ethanol
CID 75355507
N-[(3-bromophenyl)methyl]-2,2-dimethoxyethanamine
CID 60657346
N-[(4-bromo-2-chlorophenyl)methyl]-2-methylsulfanylethanamine
CID 115651408
N-[(4-bromo-2-chlorophenyl)methyl]-3-(2-chloroethoxy)propan-1-amine
CID 106306137
(2S)-N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbutan-2-amine
CID 97357838
N-[(4-bromo-2-chlorophenyl)methyl]-3-methylbut-2-en-1-amine
CID 106180138
N-[(4-bromo-2-chlorophenyl)methyl]-1-chloro-3-methoxypropan-2-amine
CID 106180570
4-bromo-2,6-dichloro-N-(2,2-dimethoxyethyl)aniline
CID 63686996
N-[(4-bromo-2-chlorophenyl)methyl]-2,2,3,3-tetrafluoropropan-1-amine
CID 103529394
N-[(4-bromo-2-chlorophenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115653420

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine?
The IUPAC name of N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine (CID 115651584) is N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine.
What is the SMILES notation for N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine?
The canonical SMILES for N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine is COC(CNCc1ccc(Br)cc1Cl)OC.
What is the InChIKey of N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine?
The InChIKey is GKRHGJZXGKOAEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO2/c1-15-11(16-2)7-14-6-8-3-4-9(12)5-10(8)13/h3-5,11,14H,6-7H2,1-2H3.
What are the key properties of N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine?
N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine has a molecular weight of 308.60 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2-chlorophenyl)methyl]-2,2-dimethoxyethanamine is sourced from PubChem (CID 115651584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).