N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

C21H25BrN2O — CID 140818607

IUPACN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESBrc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1
InChIInChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2
InChIKeyKSBMLEHIDMHUOK-UHFFFAOYSA-N
MW401.35 g/mol
LogP3.91
Rot. Bonds8

About N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine

N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (PubChem CID 140818607) has the molecular formula C21H25BrN2O and a molecular weight of 401.35 g/mol. Its IUPAC name is N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.

Molecular Properties

Compound NameN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
PubChem CID140818607
Molecular FormulaC21H25BrN2O
Molecular Weight401.35 g/mol
Exact Mass400.12
IUPAC NameN-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine
SMILESBrc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1
InChIInChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2
InChIKeyKSBMLEHIDMHUOK-UHFFFAOYSA-N
XLogP3.91
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.35
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(benzenesulfonyl)-2-[4-[4-[2-[3-[[[(1S,2R)-2-phenylcyclopropyl]amino]methyl]azetidin-1-yl]ethoxy]phenyl]phenyl]acetamide
CID 129279789
(3R)-1-[2-[[(1R,2S)-2-[4-[(4-bromophenyl)methoxy]phenyl]cyclopropyl]amino]ethyl]pyrrolidin-3-amine;hydrochloride
CID 67064814
N-(azetidin-3-ylmethyl)-2-phenylcyclopropan-1-amine
CID 78097230
3-[4-[[[(1R,2S)-2-phenylcyclopropyl]amino]methyl]piperidin-1-yl]propanoic acid
CID 66571126
2-(4-phenylmethoxyphenyl)-N-(piperidin-4-ylmethyl)cyclopropan-1-amine
CID 78097199
N-[[1-(2-phenoxyethyl)piperidin-3-yl]methyl]cyclopropanamine
CID 62580428
1-[2-[4-(4-methylpiperazin-1-yl)phenoxy]ethyl]-N-[(1R,2S)-2-phenylcyclopropyl]piperidin-4-amine
CID 129280571
1-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethanone
CID 77144981
4-bromo-1-[[1-(2-phenoxyethyl)azetidin-3-yl]methyl]pyrazole
CID 154575757
(3R)-1-[2-[[(1S)-2-phenylcyclopropyl]amino]ethyl]pyrrolidin-3-amine;dihydrochloride
CID 162322096
N-[2-[4-[[(2-phenylcyclopropyl)amino]methyl]piperidin-1-yl]ethylsulfamoylmethyl]benzamide
CID 174937674
1-[[4-[2-(3,5-dimethylpiperidin-1-yl)ethoxy]phenyl]methyl]-2-phenylhydrazine
CID 169385485

Frequently Asked Questions

What is the IUPAC name of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The IUPAC name of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine (CID 140818607) is N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine.
What is the SMILES notation for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The canonical SMILES for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is Brc1ccc(OCCN2CC(CNC3CC3c3ccccc3)C2)cc1.
What is the InChIKey of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
The InChIKey is KSBMLEHIDMHUOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25BrN2O/c22-18-6-8-19(9-7-18)25-11-10-24-14-16(15-24)13-23-21-12-20(21)17-4-2-1-3-5-17/h1-9,16,20-21,23H,10-15H2.
What are the key properties of N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine?
N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine has a molecular weight of 401.35 g/mol, XLogP of 3.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[2-(4-bromophenoxy)ethyl]azetidin-3-yl]methyl]-2-phenylcyclopropan-1-amine is sourced from PubChem (CID 140818607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).