N-(2-bromoethyl)-N-dodecylcyclobutanamine

C18H36BrN — CID 102860890

IUPACN-(2-bromoethyl)-N-dodecylcyclobutanamine
SMILESCCCCCCCCCCCCN(CCBr)C1CCC1
InChIInChI=1S/C18H36BrN/c1-2-3-4-5-6-7-8-9-10-11-16-20(17-15-19)18-13-12-14-18/h18H,2-17H2,1H3
InChIKeyOFMQOEYXFTXPFW-UHFFFAOYSA-N
MW346.40 g/mol
LogP6.16
Rot. Bonds14

About N-(2-bromoethyl)-N-dodecylcyclobutanamine

N-(2-bromoethyl)-N-dodecylcyclobutanamine (PubChem CID 102860890) has the molecular formula C18H36BrN and a molecular weight of 346.40 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-dodecylcyclobutanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-dodecylcyclobutanamine
PubChem CID102860890
Molecular FormulaC18H36BrN
Molecular Weight346.40 g/mol
Exact Mass345.20
IUPAC NameN-(2-bromoethyl)-N-dodecylcyclobutanamine
SMILESCCCCCCCCCCCCN(CCBr)C1CCC1
InChIInChI=1S/C18H36BrN/c1-2-3-4-5-6-7-8-9-10-11-16-20(17-15-19)18-13-12-14-18/h18H,2-17H2,1H3
InChIKeyOFMQOEYXFTXPFW-UHFFFAOYSA-N
XLogP6.16
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds14
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.40
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-dodecylcyclobutanamine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-dodecylcyclobutanamine?
The IUPAC name of N-(2-bromoethyl)-N-dodecylcyclobutanamine (CID 102860890) is N-(2-bromoethyl)-N-dodecylcyclobutanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-dodecylcyclobutanamine?
The canonical SMILES for N-(2-bromoethyl)-N-dodecylcyclobutanamine is CCCCCCCCCCCCN(CCBr)C1CCC1.
What is the InChIKey of N-(2-bromoethyl)-N-dodecylcyclobutanamine?
The InChIKey is OFMQOEYXFTXPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H36BrN/c1-2-3-4-5-6-7-8-9-10-11-16-20(17-15-19)18-13-12-14-18/h18H,2-17H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-dodecylcyclobutanamine?
N-(2-bromoethyl)-N-dodecylcyclobutanamine has a molecular weight of 346.40 g/mol, XLogP of 6.16, 14 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-dodecylcyclobutanamine is sourced from PubChem (CID 102860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).