N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine

C17H27BrN2 — CID 104813926

IUPACN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1Cc1cncc(Br)c1
InChIInChI=1S/C17H27BrN2/c1-3-6-19-11-15-5-4-13(2)7-16(15)8-14-9-17(18)12-20-10-14/h9-10,12-13,15-16,19H,3-8,11H2,1-2H3
InChIKeyMGLFKGMDKPMVIF-UHFFFAOYSA-N
MW339.32 g/mol
LogP4.44
Rot. Bonds6

About N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine

N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine (PubChem CID 104813926) has the molecular formula C17H27BrN2 and a molecular weight of 339.32 g/mol. Its IUPAC name is N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
PubChem CID104813926
Molecular FormulaC17H27BrN2
Molecular Weight339.32 g/mol
Exact Mass338.14
IUPAC NameN-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
SMILESCCCNCC1CCC(C)CC1Cc1cncc(Br)c1
InChIInChI=1S/C17H27BrN2/c1-3-6-19-11-15-5-4-13(2)7-16(15)8-14-9-17(18)12-20-10-14/h9-10,12-13,15-16,19H,3-8,11H2,1-2H3
InChIKeyMGLFKGMDKPMVIF-UHFFFAOYSA-N
XLogP4.44
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-methyl-2-(pyridin-3-ylmethyl)cyclohexyl]methyl]propan-1-amine
CID 104737396
N-[[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81031502
N-[(5-bromo-3-pyridinyl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107412103
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]cyclopropanamine
CID 104813951
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-ethylcyclohexyl]methyl]propan-2-amine
CID 104813948
N-[[2-[(5-fluoro-2-methylphenyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine
CID 105376317
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81032336
N-[[2-[(3,5-dimethylphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81018355
3-(5-bromo-3-pyridinyl)-N-propylpropan-1-amine
CID 104810395
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025478
3-(5-bromo-3-pyridinyl)-2-cyclopentyl-N-propylpropan-1-amine
CID 104810963
N-[[2-[(3-bromophenyl)methyl]-4-methylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 81035109

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine (CID 104813926) is N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine is CCCNCC1CCC(C)CC1Cc1cncc(Br)c1.
What is the InChIKey of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine?
The InChIKey is MGLFKGMDKPMVIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27BrN2/c1-3-6-19-11-15-5-4-13(2)7-16(15)8-14-9-17(18)12-20-10-14/h9-10,12-13,15-16,19H,3-8,11H2,1-2H3.
What are the key properties of N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine?
N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine has a molecular weight of 339.32 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-3-pyridinyl)methyl]-4-methylcyclohexyl]methyl]propan-1-amine is sourced from PubChem (CID 104813926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).