N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine

C16H24BrNO2 — CID 791926

IUPACN-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(OC)c(CNC2CCCCCC2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-19-15-10-16(20-2)14(17)9-12(15)11-18-13-7-5-3-4-6-8-13/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyVGSGZCPTLBYEGK-UHFFFAOYSA-N
MW342.28 g/mol
LogP4.28
Rot. Bonds5

About N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine

N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine (PubChem CID 791926) has the molecular formula C16H24BrNO2 and a molecular weight of 342.28 g/mol. Its IUPAC name is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
PubChem CID791926
Molecular FormulaC16H24BrNO2
Molecular Weight342.28 g/mol
Exact Mass341.10
IUPAC NameN-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine
SMILESCOc1cc(OC)c(CNC2CCCCCC2)cc1Br
InChIInChI=1S/C16H24BrNO2/c1-19-15-10-16(20-2)14(17)9-12(15)11-18-13-7-5-3-4-6-8-13/h9-10,13,18H,3-8,11H2,1-2H3
InChIKeyVGSGZCPTLBYEGK-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.28
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine
CID 787242
N-[(2,4,5-trimethoxyphenyl)methyl]cycloheptanamine;hydrobromide
CID 75531363
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(2-methoxy-4,5-dimethylphenyl)methyl]cyclobutanamine
CID 82493922
N-[(5-chloro-2-methoxy-4-methylphenyl)methyl]cyclopentanamine
CID 82298659
N-[(2-bromo-5-methoxy-4-propoxyphenyl)methyl]cyclohexanamine
CID 66535507
N-[(2,5-dimethoxyphenyl)methyl]cyclopentanamine
CID 792687
N-[(5-bromo-2,3-dimethoxyphenyl)methyl]cyclopentanamine
CID 29227748
N-[(2,4-dimethoxyphenyl)methyl]cyclododecanamine;hydrochloride
CID 21435442
N-[(4-bromo-3-methoxyphenyl)methyl]cyclobutanamine
CID 117219999
N-[(3,5-dibromo-4-methoxyphenyl)methyl]cycloheptanamine
CID 29223558
N-[(2-methoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331524

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine (CID 791926) is N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine is COc1cc(OC)c(CNC2CCCCCC2)cc1Br.
What is the InChIKey of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine?
The InChIKey is VGSGZCPTLBYEGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrNO2/c1-19-15-10-16(20-2)14(17)9-12(15)11-18-13-7-5-3-4-6-8-13/h9-10,13,18H,3-8,11H2,1-2H3.
What are the key properties of N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine?
N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine has a molecular weight of 342.28 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2,4-dimethoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 791926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).