N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine

C21H26BrNO — CID 4720524

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNC2CCCCCC2)c1
InChIInChI=1S/C21H26BrNO/c22-19-12-13-21(24-16-17-8-4-3-5-9-17)18(14-19)15-23-20-10-6-1-2-7-11-20/h3-5,8-9,12-14,20,23H,1-2,6-7,10-11,15-16H2
InChIKeyVMLFPDYYOHVCGK-UHFFFAOYSA-N
MW388.35 g/mol
LogP5.84
Rot. Bonds6

About N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine (PubChem CID 4720524) has the molecular formula C21H26BrNO and a molecular weight of 388.35 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
PubChem CID4720524
Molecular FormulaC21H26BrNO
Molecular Weight388.35 g/mol
Exact Mass387.12
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
SMILESBrc1ccc(OCc2ccccc2)c(CNC2CCCCCC2)c1
InChIInChI=1S/C21H26BrNO/c22-19-12-13-21(24-16-17-8-4-3-5-9-17)18(14-19)15-23-20-10-6-1-2-7-11-20/h3-5,8-9,12-14,20,23H,1-2,6-7,10-11,15-16H2
InChIKeyVMLFPDYYOHVCGK-UHFFFAOYSA-N
XLogP5.84
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.35
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[[5-bromo-2-[(4-fluorophenyl)methoxy]phenyl]methyl]cyclohexanamine
CID 4721508
N-[[5-bromo-2-[(2-chlorophenyl)methoxy]phenyl]methyl]cyclohexanamine;hydrochloride
CID 17296024
N-[(5-chloro-2-phenylmethoxyphenyl)methyl]cyclopentanamine;hydrochloride
CID 17289738
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
N-[(5-bromo-2-methoxyphenyl)methyl]cycloheptanamine
CID 792004
N-[(5-bromo-3-methoxy-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 17156891
N-[(3-bromo-4-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17158503
5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362930
N-[[5-bromo-2-[(2,4-dichlorophenyl)methoxy]phenyl]methyl]cyclooctanamine
CID 4723049
N-[(5-bromo-3-methyl-2-phenylmethoxyphenyl)methyl]cyclohexanamine
CID 171919480
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
CID 4721719

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine (CID 4720524) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine is Brc1ccc(OCc2ccccc2)c(CNC2CCCCCC2)c1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine?
The InChIKey is VMLFPDYYOHVCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrNO/c22-19-12-13-21(24-16-17-8-4-3-5-9-17)18(14-19)15-23-20-10-6-1-2-7-11-20/h3-5,8-9,12-14,20,23H,1-2,6-7,10-11,15-16H2.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine has a molecular weight of 388.35 g/mol, XLogP of 5.84, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine is sourced from PubChem (CID 4720524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).