1-(1-bromoethyl)adamantane

C12H19Br — CID 19380829

IUPAC1-(1-bromoethyl)adamantane
SMILESCC(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Br/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3
InChIKeyFEROUUQIDBBTAQ-UHFFFAOYSA-N
MW243.19 g/mol
LogP3.99
Rot. Bonds1

About 1-(1-bromoethyl)adamantane

1-(1-bromoethyl)adamantane (PubChem CID 19380829) has the molecular formula C12H19Br and a molecular weight of 243.19 g/mol. Its IUPAC name is 1-(1-bromoethyl)adamantane.

Molecular Properties

Compound Name1-(1-bromoethyl)adamantane
PubChem CID19380829
Molecular FormulaC12H19Br
Molecular Weight243.19 g/mol
Exact Mass242.07
IUPAC Name1-(1-bromoethyl)adamantane
SMILESCC(Br)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C12H19Br/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3
InChIKeyFEROUUQIDBBTAQ-UHFFFAOYSA-N
XLogP3.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 1-(1-bromoethyl)adamantane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Bromo-3,5-dimethyladamantane
CID 98317
1-(Bromomethyl)adamantane
CID 1416304
1-(2-Bromoethyl)adamantane
CID 1416305
2-Bromoadamantane
CID 522482
1-Bromo-3-methyladamantane
CID 429462
1,3-Dibromo-5,7-dimethyladamantane
CID 3631777
1-Dibromomethyl-adamantane
CID 5097505
1-(3-Bromopropyl)adamantane
CID 12118608
1-Bromo-3-ethyladamantane
CID 2735567
1-Bromo-3-isopropyladamantane
CID 2825186
1-Bromo-3-(bromomethyl)adamantane
CID 2769712
1-(Bromomethyl)-3,5,7-trimethyladamantane
CID 15321812

Frequently Asked Questions

What is the IUPAC name of 1-(1-bromoethyl)adamantane?
The IUPAC name of 1-(1-bromoethyl)adamantane (CID 19380829) is 1-(1-bromoethyl)adamantane.
What is the SMILES notation for 1-(1-bromoethyl)adamantane?
The canonical SMILES for 1-(1-bromoethyl)adamantane is CC(Br)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 1-(1-bromoethyl)adamantane?
The InChIKey is FEROUUQIDBBTAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19Br/c1-8(13)12-5-9-2-10(6-12)4-11(3-9)7-12/h8-11H,2-7H2,1H3.
What are the key properties of 1-(1-bromoethyl)adamantane?
1-(1-bromoethyl)adamantane has a molecular weight of 243.19 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-bromoethyl)adamantane is sourced from PubChem (CID 19380829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).