N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine

C11H21BrN4 — CID 107054126

IUPACN-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cn(C)nn1
InChIInChI=1S/C11H21BrN4/c1-4-11(5-2)16(7-6-12)9-10-8-15(3)14-13-10/h8,11H,4-7,9H2,1-3H3
InChIKeyQGDUOFUMPXTTOC-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.20
Rot. Bonds7

About N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine

N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine (PubChem CID 107054126) has the molecular formula C11H21BrN4 and a molecular weight of 289.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine
PubChem CID107054126
Molecular FormulaC11H21BrN4
Molecular Weight289.22 g/mol
Exact Mass288.09
IUPAC NameN-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine
SMILESCCC(CC)N(CCBr)Cc1cn(C)nn1
InChIInChI=1S/C11H21BrN4/c1-4-11(5-2)16(7-6-12)9-10-8-15(3)14-13-10/h8,11H,4-7,9H2,1-3H3
InChIKeyQGDUOFUMPXTTOC-UHFFFAOYSA-N
XLogP2.20
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine?
The IUPAC name of N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine (CID 107054126) is N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine?
The canonical SMILES for N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine is CCC(CC)N(CCBr)Cc1cn(C)nn1.
What is the InChIKey of N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine?
The InChIKey is QGDUOFUMPXTTOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21BrN4/c1-4-11(5-2)16(7-6-12)9-10-8-15(3)14-13-10/h8,11H,4-7,9H2,1-3H3.
What are the key properties of N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine?
N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine has a molecular weight of 289.22 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-[(1-methyltriazol-4-yl)methyl]pentan-3-amine is sourced from PubChem (CID 107054126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).