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

C10H14BrNO — CID 115261867

IUPACN-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
SMILESCCOc1ccc(CNCBr)cc1
InChIInChI=1S/C10H14BrNO/c1-2-13-10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3
InChIKeySITNOEIOSFOBNN-UHFFFAOYSA-N
MW244.13 g/mol
LogP2.53
Rot. Bonds5

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

N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine (PubChem CID 115261867) has the molecular formula C10H14BrNO and a molecular weight of 244.13 g/mol. Its IUPAC name is N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine.

Molecular Properties

Compound NameN-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
PubChem CID115261867
Molecular FormulaC10H14BrNO
Molecular Weight244.13 g/mol
Exact Mass243.03
IUPAC NameN-(bromomethyl)-1-(4-ethoxyphenyl)methanamine
SMILESCCOc1ccc(CNCBr)cc1
InChIInChI=1S/C10H14BrNO/c1-2-13-10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3
InChIKeySITNOEIOSFOBNN-UHFFFAOYSA-N
XLogP2.53
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.13
LogP ≤ 52.53
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-ethoxyphenyl)-N-[(4-ethoxyphenyl)methyl]methanamine;hydrochloride
CID 170995213
N-(bromomethyl)-1-(4-methoxyphenyl)methanamine
CID 115261836
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine
CID 961342
N-[(4-ethoxyphenyl)methyl]-2-methylpropan-1-amine;hydrochloride
CID 17291298
N-[(4-ethoxyphenyl)methyl]-3-fluoropropan-1-amine
CID 115733079
3-[(4-ethoxyphenyl)methylamino]propan-1-ol
CID 7991761
1-(4-ethoxyphenyl)-N-[(3-ethoxyphenyl)methyl]methanamine
CID 60776460
N-[(4-ethoxyphenyl)methyl]hexan-1-amine;hydrochloride
CID 17291090
N-[(4-ethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 55173586
N-[(4-ethoxyphenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 113405276
1-(4-ethoxyphenyl)-N-[(1-methylsulfanylcyclobutyl)methyl]methanamine
CID 107266974
N-[(4-ethoxyphenyl)methyl]-2-propan-2-yloxyethanamine
CID 104588362

Frequently Asked Questions

What is the IUPAC name of N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine?
The IUPAC name of N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine (CID 115261867) is N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine.
What is the SMILES notation for N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine?
The canonical SMILES for N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine is CCOc1ccc(CNCBr)cc1.
What is the InChIKey of N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine?
The InChIKey is SITNOEIOSFOBNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO/c1-2-13-10-5-3-9(4-6-10)7-12-8-11/h3-6,12H,2,7-8H2,1H3.
What are the key properties of N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine?
N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine has a molecular weight of 244.13 g/mol, XLogP of 2.53, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(bromomethyl)-1-(4-ethoxyphenyl)methanamine is sourced from PubChem (CID 115261867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).