N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine

C10H12BrCl2NO — CID 115262285

IUPACN-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCBr)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-15-8-3-2-7(4-5-14-6-11)9(12)10(8)13/h2-3,14H,4-6H2,1H3
InChIKeyPFMMCYORUFGTLJ-UHFFFAOYSA-N
MW313.02 g/mol
LogP3.49
Rot. Bonds5

About N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine

N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine (PubChem CID 115262285) has the molecular formula C10H12BrCl2NO and a molecular weight of 313.02 g/mol. Its IUPAC name is N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine
PubChem CID115262285
Molecular FormulaC10H12BrCl2NO
Molecular Weight313.02 g/mol
Exact Mass310.95
IUPAC NameN-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine
SMILESCOc1ccc(CCNCBr)c(Cl)c1Cl
InChIInChI=1S/C10H12BrCl2NO/c1-15-8-3-2-7(4-5-14-6-11)9(12)10(8)13/h2-3,14H,4-6H2,1H3
InChIKeyPFMMCYORUFGTLJ-UHFFFAOYSA-N
XLogP3.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.02
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

N-[(2,3-dichloro-4-methoxyphenyl)methyl]ethanamine
CID 82551134
3-(2,3-dichloro-4-methoxyphenyl)propanenitrile
CID 116927387
N-(2-chloroethyl)-2-(5-chloro-2-methoxyphenyl)ethanamine
CID 115215017
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-2-oxoacetamide
CID 115166291
(2,3-dichloro-4-methoxyphenyl)methylcarbamic acid
CID 115170906
N-[(2,3-dichloro-4-methoxyphenyl)methyl]carbamoyl chloride
CID 115194701
6-(bromomethyl)-2-chloro-3-methoxybenzoic acid
CID 171020706
N'-[(2,3-dichloro-4-methoxyphenyl)methyl]-N,N'-dimethylmethanediamine
CID 115227073
N'-(2,3-dichloro-4-methoxyphenyl)-N-methylmethanediamine
CID 115226587
N-[(2,3-dichloro-4-methoxyphenyl)methyl]-N-methylethanamine
CID 115259497
N-[2-(3-bromo-2,4-dimethoxyphenyl)ethyl]propan-1-amine
CID 103523799
2-[2-(5-chloro-2-methoxyphenyl)ethylamino]ethanethiol
CID 115224188

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine?
The IUPAC name of N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine (CID 115262285) is N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine?
The canonical SMILES for N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine is COc1ccc(CCNCBr)c(Cl)c1Cl.
What is the InChIKey of N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine?
The InChIKey is PFMMCYORUFGTLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrCl2NO/c1-15-8-3-2-7(4-5-14-6-11)9(12)10(8)13/h2-3,14H,4-6H2,1H3.
What are the key properties of N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine?
N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine has a molecular weight of 313.02 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(2,3-dichloro-4-methoxyphenyl)ethanamine is sourced from PubChem (CID 115262285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).