N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine

C24H28BrNO — CID 4721719

IUPACN-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
SMILESBrc1ccc(OCc2ccccc2)c(CNC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C24H28BrNO/c25-22-6-7-23(27-15-16-4-2-1-3-5-16)21(13-22)14-26-24-19-9-17-8-18(11-19)12-20(24)10-17/h1-7,13,17-20,24,26H,8-12,14-15H2
InChIKeyFMLPPKKZBAQMBO-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.94
Rot. Bonds6

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

N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine (PubChem CID 4721719) has the molecular formula C24H28BrNO and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
PubChem CID4721719
Molecular FormulaC24H28BrNO
Molecular Weight426.40 g/mol
Exact Mass425.14
IUPAC NameN-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine
SMILESBrc1ccc(OCc2ccccc2)c(CNC2C3CC4CC(C3)CC2C4)c1
InChIInChI=1S/C24H28BrNO/c25-22-6-7-23(27-15-16-4-2-1-3-5-16)21(13-22)14-26-24-19-9-17-8-18(11-19)12-20(24)10-17/h1-7,13,17-20,24,26H,8-12,14-15H2
InChIKeyFMLPPKKZBAQMBO-UHFFFAOYSA-N
XLogP5.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(2-bromo-5-methoxy-4-phenylmethoxyphenyl)methyl]adamantan-2-amine
CID 66533818
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cycloheptanamine
CID 4720524
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]cyclooctanamine;hydrochloride
CID 17331537
N-[[2-[(4-chlorophenyl)methoxy]phenyl]methyl]adamantan-2-amine
CID 4721649
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-phenylethanamine
CID 4715742
(5-bromo-2-phenylmethoxyphenyl)methylcarbamic acid
CID 68634173
5-[(5-bromo-2-phenylmethoxyphenyl)methylamino]-1,3,3a,4,5,6,7,7a-octahydrobenzimidazol-2-one;hydrochloride
CID 73362930
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-2-chloroaniline
CID 126187569
1-benzyl-N-[[5-bromo-2-[(4-methylphenyl)methoxy]phenyl]methyl]piperidin-4-amine
CID 17159394
4-bromo-2-ethyl-1-phenylmethoxybenzene;ethane
CID 144758228
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]-1-(2-methoxyphenyl)methanamine
CID 17208055
4-bromo-2-(2,2-difluorocyclopropyl)-1-phenylmethoxybenzene
CID 156555603

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The IUPAC name of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine (CID 4721719) is N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine.
What is the SMILES notation for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The canonical SMILES for N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine is Brc1ccc(OCc2ccccc2)c(CNC2C3CC4CC(C3)CC2C4)c1.
What is the InChIKey of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine?
The InChIKey is FMLPPKKZBAQMBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28BrNO/c25-22-6-7-23(27-15-16-4-2-1-3-5-16)21(13-22)14-26-24-19-9-17-8-18(11-19)12-20(24)10-17/h1-7,13,17-20,24,26H,8-12,14-15H2.
What are the key properties of N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine?
N-[(5-bromo-2-phenylmethoxyphenyl)methyl]adamantan-2-amine has a molecular weight of 426.40 g/mol, XLogP of 5.94, 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]adamantan-2-amine is sourced from PubChem (CID 4721719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).