N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine

C11H15BrClNO — CID 115262221

IUPACN-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine
SMILESCCOc1ccc(CCNCBr)cc1Cl
InChIInChI=1S/C11H15BrClNO/c1-2-15-11-4-3-9(7-10(11)13)5-6-14-8-12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyJOGYQIRTCAHLJF-UHFFFAOYSA-N
MW292.60 g/mol
LogP3.22
Rot. Bonds6

About N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine

N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine (PubChem CID 115262221) has the molecular formula C11H15BrClNO and a molecular weight of 292.60 g/mol. Its IUPAC name is N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine.

Molecular Properties

Compound NameN-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine
PubChem CID115262221
Molecular FormulaC11H15BrClNO
Molecular Weight292.60 g/mol
Exact Mass291.00
IUPAC NameN-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine
SMILESCCOc1ccc(CCNCBr)cc1Cl
InChIInChI=1S/C11H15BrClNO/c1-2-15-11-4-3-9(7-10(11)13)5-6-14-8-12/h3-4,7,14H,2,5-6,8H2,1H3
InChIKeyJOGYQIRTCAHLJF-UHFFFAOYSA-N
XLogP3.22
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.60
LogP ≤ 53.22
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-chloro-4-ethoxyphenyl)ethyl]ethanesulfonamide
CID 110788916
N-[2-(3-chloro-4-ethoxyphenyl)ethyl]propane-1-sulfonamide
CID 110788917
3-(3-chloro-4-ethoxyphenyl)-N,N-dimethylpropan-1-amine
CID 170866526
N-[(3-chloro-4-ethoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 17158567
3-(3-chloro-4-ethoxyphenyl)propanoic acid
CID 82052851
N-[(3-chloro-4,5-diethoxyphenyl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine;hydrochloride
CID 17292155
2-chloro-1-propoxy-4-propylbenzene;ethane
CID 143012036
2-(4-ethoxy-3-methoxyphenyl)-N-ethylethanamine
CID 82643956
N-[(3-chloro-4-ethoxyphenyl)methyl]-2-methylpropan-2-amine;hydrochloride
CID 17156923
N-(2-chloroethyl)-2-(4-ethoxy-3-fluorophenyl)ethanamine
CID 115215056
N-[(3-chloro-4-ethoxyphenyl)methyl]prop-2-en-1-amine
CID 17157875
2-(3-chloro-4-ethoxyphenyl)-N-(methoxymethyl)-N-methylethanamine
CID 115259026

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine?
The IUPAC name of N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine (CID 115262221) is N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine.
What is the SMILES notation for N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine?
The canonical SMILES for N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine is CCOc1ccc(CCNCBr)cc1Cl.
What is the InChIKey of N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine?
The InChIKey is JOGYQIRTCAHLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrClNO/c1-2-15-11-4-3-9(7-10(11)13)5-6-14-8-12/h3-4,7,14H,2,5-6,8H2,1H3.
What are the key properties of N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine?
N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine has a molecular weight of 292.60 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-2-(3-chloro-4-ethoxyphenyl)ethanamine is sourced from PubChem (CID 115262221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).