N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine

C12H17BrClNO — CID 104588161

IUPACN-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-9(2)16-6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyYCFLAIYYGJXRQZ-UHFFFAOYSA-N
MW306.63 g/mol
LogP3.62
Rot. Bonds6

About N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine

N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine (PubChem CID 104588161) has the molecular formula C12H17BrClNO and a molecular weight of 306.63 g/mol. Its IUPAC name is N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
PubChem CID104588161
Molecular FormulaC12H17BrClNO
Molecular Weight306.63 g/mol
Exact Mass305.02
IUPAC NameN-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine
SMILESCC(C)OCCNCc1cc(Br)ccc1Cl
InChIInChI=1S/C12H17BrClNO/c1-9(2)16-6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyYCFLAIYYGJXRQZ-UHFFFAOYSA-N
XLogP3.62
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.63
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine 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-2-[(2-propan-2-yloxyethylamino)methyl]phenol
CID 104588373
N-[(5-bromo-2-chlorophenyl)methyl]-4-methoxybutan-1-amine
CID 115732088
N-[(2,5-dichlorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 103844872
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
N-[(5-bromo-2-chlorophenyl)methyl]-2-methoxypropan-1-amine
CID 102795107
N-[(5-bromo-2-fluorophenyl)methyl]-3-propan-2-yloxypropan-1-amine
CID 28726559
1-[(5-bromo-2-chlorophenyl)methylamino]pentan-3-ol
CID 115732835
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfanylpropan-1-amine
CID 115757558
N-[(4-chloro-3-fluorophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588223
N-[(5-bromo-2-chlorophenyl)methyl]-2-methylsulfinylpropan-1-amine
CID 115764019
N-[2-(4-bromo-2-chlorophenoxy)ethyl]-3-propan-2-yloxypropan-1-amine
CID 62599602
N-[(5-bromo-2-chlorophenyl)methyl]-2,2-difluoroethanamine
CID 115406997

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine?
The IUPAC name of N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine (CID 104588161) is N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine.
What is the SMILES notation for N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine?
The canonical SMILES for N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine is CC(C)OCCNCc1cc(Br)ccc1Cl.
What is the InChIKey of N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine?
The InChIKey is YCFLAIYYGJXRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrClNO/c1-9(2)16-6-5-15-8-10-7-11(13)3-4-12(10)14/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine?
N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine has a molecular weight of 306.63 g/mol, XLogP of 3.62, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-chlorophenyl)methyl]-2-propan-2-yloxyethanamine is sourced from PubChem (CID 104588161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).