N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine

C18H24BrNO — CID 2853512

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine
SMILESCOc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNO/c1-21-17-3-2-16(19)7-15(17)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3
InChIKeyUCAHJECAHMOSHI-UHFFFAOYSA-N
MW350.30 g/mol
LogP4.52
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine

N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine (PubChem CID 2853512) has the molecular formula C18H24BrNO and a molecular weight of 350.30 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine
PubChem CID2853512
Molecular FormulaC18H24BrNO
Molecular Weight350.30 g/mol
Exact Mass349.10
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine
SMILESCOc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H24BrNO/c1-21-17-3-2-16(19)7-15(17)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3
InChIKeyUCAHJECAHMOSHI-UHFFFAOYSA-N
XLogP4.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.30
LogP ≤ 54.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine (CID 2853512) is N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine is COc1ccc(Br)cc1CNC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine?
The InChIKey is UCAHJECAHMOSHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24BrNO/c1-21-17-3-2-16(19)7-15(17)11-20-18-8-12-4-13(9-18)6-14(5-12)10-18/h2-3,7,12-14,20H,4-6,8-11H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine?
N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine has a molecular weight of 350.30 g/mol, XLogP of 4.52, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]adamantan-1-amine is sourced from PubChem (CID 2853512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).