[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine

C16H22BrNO — CID 55106776

IUPAC[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCOc1ccc(CC2(CN)CC3CCC2C3)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-15-5-3-12(7-14(15)17)9-16(10-18)8-11-2-4-13(16)6-11/h3,5,7,11,13H,2,4,6,8-10,18H2,1H3
InChIKeyDQGHVGNIHHPGTK-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.77
Rot. Bonds4

About [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine

[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine (PubChem CID 55106776) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine.

Molecular Properties

Compound Name[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
PubChem CID55106776
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine
SMILESCOc1ccc(CC2(CN)CC3CCC2C3)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-15-5-3-12(7-14(15)17)9-16(10-18)8-11-2-4-13(16)6-11/h3,5,7,11,13H,2,4,6,8-10,18H2,1H3
InChIKeyDQGHVGNIHHPGTK-UHFFFAOYSA-N
XLogP3.77
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromo-4-methoxyphenyl)methyl]bicyclo[2.2.1]heptan-2-amine
CID 65019830
2-(bromomethyl)-2-[(2-methoxy-5-methylphenyl)methyl]bicyclo[2.2.1]heptane
CID 66050817
1-[(3-bromo-4-methoxyphenyl)methyl]-3,5-dimethylcyclohexan-1-ol
CID 64735356
2-(bromomethyl)-2-[(5-chloro-2-methoxyphenyl)methyl]bicyclo[2.2.1]heptane
CID 66047756
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclopentan-1-ol
CID 64514304
[1-[(3-bromo-4-methoxyphenyl)methyl]-4-ethylcyclohexyl]methanamine
CID 65395564
3-[(3-bromo-4-methoxyphenyl)methyl]-3-cyclopentylazetidine
CID 112571335
2-(bromomethyl)-2-[(4-ethylphenyl)methyl]bicyclo[2.2.1]heptane
CID 66049067
(3-bromo-4-methoxyphenyl)methanamine
CID 22026276
1-[(3-bromo-4-methoxyphenyl)methyl]-3-ethylcyclohexane-1-carboxylic acid
CID 65403118
1-[(3-bromo-4-methoxyphenyl)methyl]-3,3,5-trimethylcyclohexan-1-ol
CID 63409095
1-[5-(bromomethyl)-2-methoxyphenyl]adamantane
CID 19068276

Frequently Asked Questions

What is the IUPAC name of [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The IUPAC name of [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine (CID 55106776) is [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine.
What is the SMILES notation for [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The canonical SMILES for [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine is COc1ccc(CC2(CN)CC3CCC2C3)cc1Br.
What is the InChIKey of [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
The InChIKey is DQGHVGNIHHPGTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-19-15-5-3-12(7-14(15)17)9-16(10-18)8-11-2-4-13(16)6-11/h3,5,7,11,13H,2,4,6,8-10,18H2,1H3.
What are the key properties of [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine?
[2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine has a molecular weight of 324.26 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-bromo-4-methoxyphenyl)methyl]-2-bicyclo[2.2.1]heptanyl]methanamine is sourced from PubChem (CID 55106776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).