1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine

C13H17Br2NO — CID 43775196

IUPAC1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(CNCC2CCC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-17-13-11(14)5-10(6-12(13)15)8-16-7-9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyKMIMOGXINUIKRE-UHFFFAOYSA-N
MW363.09 g/mol
LogP4.11
Rot. Bonds5

About 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine

1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine (PubChem CID 43775196) has the molecular formula C13H17Br2NO and a molecular weight of 363.09 g/mol. Its IUPAC name is 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine.

Molecular Properties

Compound Name1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
PubChem CID43775196
Molecular FormulaC13H17Br2NO
Molecular Weight363.09 g/mol
Exact Mass360.97
IUPAC Name1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine
SMILESCOc1c(Br)cc(CNCC2CCC2)cc1Br
InChIInChI=1S/C13H17Br2NO/c1-17-13-11(14)5-10(6-12(13)15)8-16-7-9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3
InChIKeyKMIMOGXINUIKRE-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.09
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(4-methylcyclohexyl)methanamine
CID 63464064
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411813
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-methylpyrrolidin-3-yl)methanamine
CID 60855920
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(thian-2-yl)methanamine
CID 80600848
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(1-propan-2-ylpyrrolidin-3-yl)methanamine
CID 61207553
N-[(3-bromo-5-methoxy-4-propoxyphenyl)methyl]-1-cyclopentylmethanamine
CID 43431113
N-[(3,5-dibromo-4-methoxyphenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352809
1-cyclopropyl-N-[(4-methoxy-3,5-dimethylphenyl)methyl]methanamine;hydrochloride
CID 115592095
3-[[(3-bromo-4,5-dimethoxyphenyl)methylamino]methyl]cyclopentan-1-ol
CID 103270665
2-cyclopropyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]propan-1-amine
CID 115592571
3-[[(4-methoxy-3,5-dimethylphenyl)methylamino]methyl]cyclohexan-1-ol
CID 111467497
N-[(3-bromo-5-ethoxy-4-methoxyphenyl)methyl]-1-piperidin-4-ylmethanamine
CID 16766052

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine?
The IUPAC name of 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine (CID 43775196) is 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine.
What is the SMILES notation for 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine?
The canonical SMILES for 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine is COc1c(Br)cc(CNCC2CCC2)cc1Br.
What is the InChIKey of 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine?
The InChIKey is KMIMOGXINUIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NO/c1-17-13-11(14)5-10(6-12(13)15)8-16-7-9-3-2-4-9/h5-6,9,16H,2-4,7-8H2,1H3.
What are the key properties of 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine?
1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine has a molecular weight of 363.09 g/mol, XLogP of 4.11, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyl-N-[(3,5-dibromo-4-methoxyphenyl)methyl]methanamine is sourced from PubChem (CID 43775196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).