[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine

C12H18BrNO — CID 102772379

IUPAC[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
SMILESCC(C)COCc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9(2)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyQRCAVQJNHSVJDF-UHFFFAOYSA-N
MW272.19 g/mol
LogP3.08
Rot. Bonds5

About [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine

[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine (PubChem CID 102772379) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine.

Molecular Properties

Compound Name[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
PubChem CID102772379
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine
SMILESCC(C)COCc1ccc(CN)cc1Br
InChIInChI=1S/C12H18BrNO/c1-9(2)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9H,6-8,14H2,1-2H3
InChIKeyQRCAVQJNHSVJDF-UHFFFAOYSA-N
XLogP3.08
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

[3-bromo-4-(pentoxymethyl)phenyl]methanamine
CID 102772646
[3-bromo-4-[2-(3-methoxypropoxy)ethoxymethyl]phenyl]methanamine
CID 103181139
[3-bromo-4-[(2-propan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773232
[4-(aminomethyl)-3-bromophenyl]methanamine;hydrochloride
CID 162330321
[3-bromo-4-[(3,5-dimethylphenoxy)methyl]phenyl]methanamine
CID 102773013
[2-methoxy-4-(2-methylpropoxymethyl)phenyl]methanamine
CID 106786198
[3-bromo-4-[(4-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 107668350
N-[[3-bromo-4-(2,2-difluoroethoxymethyl)phenyl]methyl]propan-2-amine
CID 102773954
[3,5-dibromo-4-(2-methylpropoxy)phenyl]methanamine
CID 107741240
[3-bromo-4-[(2-butan-2-ylphenoxy)methyl]phenyl]methanamine
CID 102773238
[3-bromo-4-[(4-bromo-2-methylphenoxy)methyl]phenyl]methanamine
CID 102773542
[3-bromo-4-[(3,5-difluorophenoxy)methyl]phenyl]methanamine
CID 102773521

Frequently Asked Questions

What is the IUPAC name of [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine?
The IUPAC name of [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine (CID 102772379) is [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine.
What is the SMILES notation for [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine?
The canonical SMILES for [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine is CC(C)COCc1ccc(CN)cc1Br.
What is the InChIKey of [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine?
The InChIKey is QRCAVQJNHSVJDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-9(2)7-15-8-11-4-3-10(6-14)5-12(11)13/h3-5,9H,6-8,14H2,1-2H3.
What are the key properties of [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine?
[3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine has a molecular weight of 272.19 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [3-bromo-4-(2-methylpropoxymethyl)phenyl]methanamine is sourced from PubChem (CID 102772379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).