N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine

C19H26BrN — CID 154689710

IUPACN-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine
SMILESBrCc1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26BrN/c20-13-15-3-1-14(2-4-15)5-6-21-19-10-16-7-17(11-19)9-18(8-16)12-19/h1-4,16-18,21H,5-13H2
InChIKeyAIXUYNQZNMBULS-UHFFFAOYSA-N
MW348.33 g/mol
LogP4.68
Rot. Bonds5

About N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine

N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine (PubChem CID 154689710) has the molecular formula C19H26BrN and a molecular weight of 348.33 g/mol. Its IUPAC name is N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine.

Molecular Properties

Compound NameN-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine
PubChem CID154689710
Molecular FormulaC19H26BrN
Molecular Weight348.33 g/mol
Exact Mass347.12
IUPAC NameN-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine
SMILESBrCc1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1
InChIInChI=1S/C19H26BrN/c20-13-15-3-1-14(2-4-15)5-6-21-19-10-16-7-17(11-19)9-18(8-16)12-19/h1-4,16-18,21H,5-13H2
InChIKeyAIXUYNQZNMBULS-UHFFFAOYSA-N
XLogP4.68
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.33
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine?
The IUPAC name of N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine (CID 154689710) is N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine.
What is the SMILES notation for N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine?
The canonical SMILES for N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine is BrCc1ccc(CCNC23CC4CC(CC(C4)C2)C3)cc1.
What is the InChIKey of N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine?
The InChIKey is AIXUYNQZNMBULS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26BrN/c20-13-15-3-1-14(2-4-15)5-6-21-19-10-16-7-17(11-19)9-18(8-16)12-19/h1-4,16-18,21H,5-13H2.
What are the key properties of N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine?
N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine has a molecular weight of 348.33 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(bromomethyl)phenyl]ethyl]adamantan-1-amine is sourced from PubChem (CID 154689710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).