N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine

C18H27BrFN — CID 81034707

IUPACN-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1cc(Br)ccc1F
InChIInChI=1S/C18H27BrFN/c1-2-10-21-13-15-7-5-3-4-6-14(15)11-16-12-17(19)8-9-18(16)20/h8-9,12,14-15,21H,2-7,10-11,13H2,1H3
InChIKeyUMMQFXCANGFFPC-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.33
Rot. Bonds6

About N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine

N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (PubChem CID 81034707) has the molecular formula C18H27BrFN and a molecular weight of 356.32 g/mol. Its IUPAC name is N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
PubChem CID81034707
Molecular FormulaC18H27BrFN
Molecular Weight356.32 g/mol
Exact Mass355.13
IUPAC NameN-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
SMILESCCCNCC1CCCCCC1Cc1cc(Br)ccc1F
InChIInChI=1S/C18H27BrFN/c1-2-10-21-13-15-7-5-3-4-6-14(15)11-16-12-17(19)8-9-18(16)20/h8-9,12,14-15,21H,2-7,10-11,13H2,1H3
InChIKeyUMMQFXCANGFFPC-UHFFFAOYSA-N
XLogP5.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-[(5-chloro-2-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103051816
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81028553
N-[[2-[(2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81026010
N-[[2-[(4-bromophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81025478
N-[[2-[(2-bromo-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028471
N-[[2-[(2,4-dichlorophenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 81033102
N-[[2-[(5-bromo-2-methoxyphenyl)methyl]cyclobutyl]methyl]propan-1-amine
CID 81018146
N-[[2-[(2,3-difluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028870
N-[[2-[(4-bromo-2-fluorophenyl)methyl]cyclopentyl]methyl]ethanamine
CID 81033024
N-[[2-[(2-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 81028015
N-[[2-[(2-chloro-4-methylphenyl)methyl]cycloheptyl]methyl]propan-1-amine
CID 106870972
N-[[2-[(3-chloro-4-fluorophenyl)methyl]cyclohexyl]methyl]propan-1-amine
CID 103042336

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine (CID 81034707) is N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is CCCNCC1CCCCCC1Cc1cc(Br)ccc1F.
What is the InChIKey of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
The InChIKey is UMMQFXCANGFFPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27BrFN/c1-2-10-21-13-15-7-5-3-4-6-14(15)11-16-12-17(19)8-9-18(16)20/h8-9,12,14-15,21H,2-7,10-11,13H2,1H3.
What are the key properties of N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine?
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine has a molecular weight of 356.32 g/mol, XLogP of 5.33, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(5-bromo-2-fluorophenyl)methyl]cycloheptyl]methyl]propan-1-amine is sourced from PubChem (CID 81034707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).