[3-(4-bromophenyl)-1-adamantyl]methanamine chloride

C17H22BrClN- — CID 53352627

IUPAC[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
SMILESNCC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Cl-]
InChIInChI=1S/C17H22BrN.ClH/c18-15-3-1-14(2-4-15)17-8-12-5-13(9-17)7-16(6-12,10-17)11-19;/h1-4,12-13H,5-11,19H2;1H/p-1
InChIKeyCRHLHHKCNUFMLG-UHFFFAOYSA-M
MW355.73 g/mol
LogP1.25
Rot. Bonds2

About [3-(4-bromophenyl)-1-adamantyl]methanamine chloride

[3-(4-bromophenyl)-1-adamantyl]methanamine chloride (PubChem CID 53352627) has the molecular formula C17H22BrClN- and a molecular weight of 355.73 g/mol. Its IUPAC name is [3-(4-bromophenyl)-1-adamantyl]methanamine chloride.

Molecular Properties

Compound Name[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
PubChem CID53352627
Molecular FormulaC17H22BrClN-
Molecular Weight355.73 g/mol
Exact Mass354.06
IUPAC Name[3-(4-bromophenyl)-1-adamantyl]methanamine chloride
SMILESNCC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Cl-]
InChIInChI=1S/C17H22BrN.ClH/c18-15-3-1-14(2-4-15)17-8-12-5-13(9-17)7-16(6-12,10-17)11-19;/h1-4,12-13H,5-11,19H2;1H/p-1
InChIKeyCRHLHHKCNUFMLG-UHFFFAOYSA-M
XLogP1.25
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.73
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of [3-(4-bromophenyl)-1-adamantyl]methanamine chloride?
The IUPAC name of [3-(4-bromophenyl)-1-adamantyl]methanamine chloride (CID 53352627) is [3-(4-bromophenyl)-1-adamantyl]methanamine chloride.
What is the SMILES notation for [3-(4-bromophenyl)-1-adamantyl]methanamine chloride?
The canonical SMILES for [3-(4-bromophenyl)-1-adamantyl]methanamine chloride is NCC12CC3CC(C1)CC(c1ccc(Br)cc1)(C3)C2.[Cl-].
What is the InChIKey of [3-(4-bromophenyl)-1-adamantyl]methanamine chloride?
The InChIKey is CRHLHHKCNUFMLG-UHFFFAOYSA-M. The full InChI is InChI=1S/C17H22BrN.ClH/c18-15-3-1-14(2-4-15)17-8-12-5-13(9-17)7-16(6-12,10-17)11-19;/h1-4,12-13H,5-11,19H2;1H/p-1.
What are the key properties of [3-(4-bromophenyl)-1-adamantyl]methanamine chloride?
[3-(4-bromophenyl)-1-adamantyl]methanamine chloride has a molecular weight of 355.73 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-bromophenyl)-1-adamantyl]methanamine chloride is sourced from PubChem (CID 53352627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).