N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine

C10H13BrClNO — CID 65026221

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
SMILESCOc1ccc(CNCCCl)cc1Br
InChIInChI=1S/C10H13BrClNO/c1-14-10-3-2-8(6-9(10)11)7-13-5-4-12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyRANNZNDKEIFFLO-UHFFFAOYSA-N
MW278.58 g/mol
LogP2.79
Rot. Bonds5

About N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine (PubChem CID 65026221) has the molecular formula C10H13BrClNO and a molecular weight of 278.58 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
PubChem CID65026221
Molecular FormulaC10H13BrClNO
Molecular Weight278.58 g/mol
Exact Mass276.99
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine
SMILESCOc1ccc(CNCCCl)cc1Br
InChIInChI=1S/C10H13BrClNO/c1-14-10-3-2-8(6-9(10)11)7-13-5-4-12/h2-3,6,13H,4-5,7H2,1H3
InChIKeyRANNZNDKEIFFLO-UHFFFAOYSA-N
XLogP2.79
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.58
LogP ≤ 52.79
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'}

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Related Compounds

N-[(3-bromo-4-methoxyphenyl)methyl]-3-chloropropan-1-amine
CID 60663332
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 29223820
N'-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylpropane-1,3-diamine
CID 113410172
N-[(3-bromo-4-methoxyphenyl)methyl]-5-chloro-4-methylpentan-1-amine
CID 106153556
N-[(3-bromo-4-methoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 113429904
5-[(3-bromo-4-methoxyphenyl)methylamino]pentan-1-ol
CID 29223834
4-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]aniline
CID 115212471
1-(3-bromo-4-methoxyphenyl)-N-[(2,4-dichlorophenyl)methyl]methanamine
CID 55378408
1-(3-bromo-4-methoxyphenyl)-N-[[1-(chloromethyl)cyclopropyl]methyl]methanamine
CID 115455659
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylprop-2-en-1-amine
CID 114615657
N-[(3-bromo-4-methoxyphenyl)methyl]-2-(2,2,2-trifluoroethoxy)ethanamine
CID 60732722

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine (CID 65026221) is N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine is COc1ccc(CNCCCl)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine?
The InChIKey is RANNZNDKEIFFLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrClNO/c1-14-10-3-2-8(6-9(10)11)7-13-5-4-12/h2-3,6,13H,4-5,7H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine has a molecular weight of 278.58 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-4-methoxyphenyl)methyl]-2-chloroethanamine is sourced from PubChem (CID 65026221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).