N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine

C11H19BrN4 — CID 80668920

IUPACN-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
SMILESCCCn1ncnc1CN(CCBr)C1CC1
InChIInChI=1S/C11H19BrN4/c1-2-6-16-11(13-9-14-16)8-15(7-5-12)10-3-4-10/h9-10H,2-8H2,1H3
InChIKeyGIUHCIBGBHNEIB-UHFFFAOYSA-N
MW287.20 g/mol
LogP2.05
Rot. Bonds7

About N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine

N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine (PubChem CID 80668920) has the molecular formula C11H19BrN4 and a molecular weight of 287.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
PubChem CID80668920
Molecular FormulaC11H19BrN4
Molecular Weight287.20 g/mol
Exact Mass286.08
IUPAC NameN-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine
SMILESCCCn1ncnc1CN(CCBr)C1CC1
InChIInChI=1S/C11H19BrN4/c1-2-6-16-11(13-9-14-16)8-15(7-5-12)10-3-4-10/h9-10H,2-8H2,1H3
InChIKeyGIUHCIBGBHNEIB-UHFFFAOYSA-N
XLogP2.05
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.20
LogP ≤ 52.05
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-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine (CID 80668920) is N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine is CCCn1ncnc1CN(CCBr)C1CC1.
What is the InChIKey of N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine?
The InChIKey is GIUHCIBGBHNEIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19BrN4/c1-2-6-16-11(13-9-14-16)8-15(7-5-12)10-3-4-10/h9-10H,2-8H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine?
N-(2-bromoethyl)-N-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine has a molecular weight of 287.20 g/mol, XLogP of 2.05, 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-[(2-propyl-1,2,4-triazol-3-yl)methyl]cyclopropanamine is sourced from PubChem (CID 80668920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).