N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine

C14H20BrNO — CID 80668431

IUPACN-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine
SMILESCOc1ccc(CCN(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO/c1-17-14-6-2-12(3-7-14)8-10-16(11-9-15)13-4-5-13/h2-3,6-7,13H,4-5,8-11H2,1H3
InChIKeySSPVMGHYBFTXIN-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.10
Rot. Bonds7

About N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine

N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine (PubChem CID 80668431) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine
PubChem CID80668431
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC NameN-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine
SMILESCOc1ccc(CCN(CCBr)C2CC2)cc1
InChIInChI=1S/C14H20BrNO/c1-17-14-6-2-12(3-7-14)8-10-16(11-9-15)13-4-5-13/h2-3,6-7,13H,4-5,8-11H2,1H3
InChIKeySSPVMGHYBFTXIN-UHFFFAOYSA-N
XLogP3.10
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(4-methoxyphenyl)ethyl]cyclopropanamine?
The IUPAC name of N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine (CID 80668431) is N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine.
What is the SMILES notation for N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine?
The canonical SMILES for N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine is COc1ccc(CCN(CCBr)C2CC2)cc1.
What is the InChIKey of N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine?
The InChIKey is SSPVMGHYBFTXIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-17-14-6-2-12(3-7-14)8-10-16(11-9-15)13-4-5-13/h2-3,6-7,13H,4-5,8-11H2,1H3.
What are the key properties of N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine?
N-(2-bromoethyl)-N-[2-(4-methoxyphenyl)ethyl]cyclopropanamine has a molecular weight of 298.22 g/mol, XLogP of 3.10, 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-(4-methoxyphenyl)ethyl]cyclopropanamine is sourced from PubChem (CID 80668431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).