N-(bromomethyl)-1-(4-methoxyphenyl)methanamine

C9H12BrNO — CID 115261836

IUPACN-(bromomethyl)-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCBr)cc1
InChIInChI=1S/C9H12BrNO/c1-12-9-4-2-8(3-5-9)6-11-7-10/h2-5,11H,6-7H2,1H3
InChIKeyHZSIJZAKTPCQOV-UHFFFAOYSA-N
MW230.10 g/mol
LogP2.14
Rot. Bonds4

About N-(bromomethyl)-1-(4-methoxyphenyl)methanamine

N-(bromomethyl)-1-(4-methoxyphenyl)methanamine (PubChem CID 115261836) has the molecular formula C9H12BrNO and a molecular weight of 230.10 g/mol. Its IUPAC name is N-(bromomethyl)-1-(4-methoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(bromomethyl)-1-(4-methoxyphenyl)methanamine
PubChem CID115261836
Molecular FormulaC9H12BrNO
Molecular Weight230.10 g/mol
Exact Mass229.01
IUPAC NameN-(bromomethyl)-1-(4-methoxyphenyl)methanamine
SMILESCOc1ccc(CNCBr)cc1
InChIInChI=1S/C9H12BrNO/c1-12-9-4-2-8(3-5-9)6-11-7-10/h2-5,11H,6-7H2,1H3
InChIKeyHZSIJZAKTPCQOV-UHFFFAOYSA-N
XLogP2.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.10
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(4-methoxyphenyl)-N-[(4-methoxyphenyl)methyl]methanamine;dihydrochloride
CID 67859421
N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
CID 115261867
N'-[(4-methoxyphenyl)methyl]-N-[2-[(4-methoxyphenyl)methylamino]ethyl]ethane-1,2-diamine;hydrochloride
CID 54604345
N-[(2,6-dibromo-4-methoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine;ethane
CID 142156026
N-[(3,5-dimethoxyphenyl)methyl]-1-(4-methoxyphenyl)methanamine
CID 775262
ethane;N-iodo-1-(4-methoxyphenyl)methanamine
CID 142382613
2-[(4-methoxyphenyl)methylamino]ethanethiol
CID 14306201
N-(hydrazinylmethyl)-1-(4-methoxyphenyl)methanamine
CID 115260736
N-[(4-methoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)methanamine
CID 796206
2-(4-methoxyphenoxy)-N-[(4-methoxyphenyl)methyl]ethanamine
CID 39388259
1-(4-methoxyphenyl)-N-(pyridin-4-ylmethyl)methanamine;hydrobromide
CID 156593877
2-[(4-methoxyphenyl)methylamino]ethanol;hydrochloride
CID 17292349

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-1-(4-methoxyphenyl)methanamine?
The IUPAC name of N-(bromomethyl)-1-(4-methoxyphenyl)methanamine (CID 115261836) is N-(bromomethyl)-1-(4-methoxyphenyl)methanamine.
What is the SMILES notation for N-(bromomethyl)-1-(4-methoxyphenyl)methanamine?
The canonical SMILES for N-(bromomethyl)-1-(4-methoxyphenyl)methanamine is COc1ccc(CNCBr)cc1.
What is the InChIKey of N-(bromomethyl)-1-(4-methoxyphenyl)methanamine?
The InChIKey is HZSIJZAKTPCQOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO/c1-12-9-4-2-8(3-5-9)6-11-7-10/h2-5,11H,6-7H2,1H3.
What are the key properties of N-(bromomethyl)-1-(4-methoxyphenyl)methanamine?
N-(bromomethyl)-1-(4-methoxyphenyl)methanamine has a molecular weight of 230.10 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-1-(4-methoxyphenyl)methanamine is sourced from PubChem (CID 115261836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).