N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine

C13H27BrN2 — CID 107913819

IUPACN-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
SMILESCCCN(CCBr)CCC1CCCCN1C
InChIInChI=1S/C13H27BrN2/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-12H2,1-2H3
InChIKeyVSHUJZMDOAFKKK-UHFFFAOYSA-N
MW291.28 g/mol
LogP2.97
Rot. Bonds7

About N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine

N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine (PubChem CID 107913819) has the molecular formula C13H27BrN2 and a molecular weight of 291.28 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
PubChem CID107913819
Molecular FormulaC13H27BrN2
Molecular Weight291.28 g/mol
Exact Mass290.14
IUPAC NameN-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine
SMILESCCCN(CCBr)CCC1CCCCN1C
InChIInChI=1S/C13H27BrN2/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-12H2,1-2H3
InChIKeyVSHUJZMDOAFKKK-UHFFFAOYSA-N
XLogP2.97
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.28
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine 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

Piperidinium, 1,1-diethyl-2,6-dimethyl-, bromide
CID 86823
2-(2-Bromoethyl)-1-(2-fluoroethyl)piperidine
CID 80694667
2-(2-Bromoethyl)-1-(3-fluoropropyl)piperidine
CID 81113439
N-(2-bromoethyl)-2,2-difluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 107914095
N-(2-bromoethyl)-2,2,2-trifluoro-N-[2-(1-methylpiperidin-2-yl)ethyl]ethanamine
CID 107914101
2-(Bromomethyl)-1,1-dimethylpiperidin-1-ium bromide
CID 2776095
1-(3-Bromopropyl)-2,6-dimethylpiperidine
CID 20135784
1-(3-Bromopropyl)-2-methylpiperidine
CID 20135825
1-(4-Bromobutan-2-yl)piperidine
CID 20135862
1,1-Bis(bromomethyl)-2-methylpiperidin-1-ium
CID 20227570
2-(3-Bromopropyl)-1-methylpiperidine
CID 20531471
1-(5-Bromopentyl)-2,6-dimethylpiperidine
CID 22379358

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine (CID 107913819) is N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine is CCCN(CCBr)CCC1CCCCN1C.
What is the InChIKey of N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine?
The InChIKey is VSHUJZMDOAFKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27BrN2/c1-3-9-16(12-8-14)11-7-13-6-4-5-10-15(13)2/h13H,3-12H2,1-2H3.
What are the key properties of N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine?
N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine has a molecular weight of 291.28 g/mol, XLogP of 2.97, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[2-(1-methylpiperidin-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 107913819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).