1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine

C16H22BrNO — CID 63681912

IUPAC1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CC3CCC2C3)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-16-5-3-12(8-15(16)17)9-18-10-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14,18H,2,4,6-7,9-10H2,1H3
InChIKeyYQRTVZGBIOCEIC-UHFFFAOYSA-N
MW324.26 g/mol
LogP3.98
Rot. Bonds5

About 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine

1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine (PubChem CID 63681912) has the molecular formula C16H22BrNO and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
PubChem CID63681912
Molecular FormulaC16H22BrNO
Molecular Weight324.26 g/mol
Exact Mass323.09
IUPAC Name1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1ccc(CNCC2CC3CCC2C3)cc1Br
InChIInChI=1S/C16H22BrNO/c1-19-16-5-3-12(8-15(16)17)9-18-10-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14,18H,2,4,6-7,9-10H2,1H3
InChIKeyYQRTVZGBIOCEIC-UHFFFAOYSA-N
XLogP3.98
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine with MolForge

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Related Compounds

1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-fluoro-4-methoxyphenyl)methyl]methanamine
CID 62734103
5-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxyphenol
CID 62734294
4-[(2-bicyclo[2.2.1]heptanylmethylamino)methyl]-2-methoxybenzonitrile
CID 106787494
2-[[(3-bromo-4-methoxyphenyl)methylamino]methyl]cyclohexan-1-ol
CID 64929394
1-(2-bicyclo[2.2.1]heptanyl)-3-(3-bromo-4-methoxyphenyl)propan-2-ol
CID 115779476
1-(3-bromo-4-methoxyphenyl)-N-(bromomethyl)methanamine
CID 115261861
N-[(3-bromo-4-methoxyphenyl)methyl]-1-(1,1-dioxothiolan-2-yl)methanamine
CID 81039565
N-[(3-amino-4-methoxyphenyl)methyl]-2-(2-bicyclo[2.2.1]heptanyl)acetamide
CID 60971610
methyl 5-[[[2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetyl]amino]methyl]-2-methoxybenzoate
CID 98315209
N-[(3-bromo-4-methoxyphenyl)methyl]-2-methylcyclopropan-1-amine
CID 62397707
1-(2-bicyclo[2.2.1]heptanyl)-N-[(4-prop-2-enoxyphenyl)methyl]methanamine
CID 63682074
1-(2-bicyclo[2.2.1]heptanyl)-N-[[3-(trifluoromethyl)phenyl]methyl]methanamine
CID 63688120

Frequently Asked Questions

What is the IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine (CID 63681912) is 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine is COc1ccc(CNCC2CC3CCC2C3)cc1Br.
What is the InChIKey of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
The InChIKey is YQRTVZGBIOCEIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22BrNO/c1-19-16-5-3-12(8-15(16)17)9-18-10-14-7-11-2-4-13(14)6-11/h3,5,8,11,13-14,18H,2,4,6-7,9-10H2,1H3.
What are the key properties of 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine?
1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine has a molecular weight of 324.26 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bicyclo[2.2.1]heptanyl)-N-[(3-bromo-4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 63681912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).