N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine

C16H23BrN2O — CID 103539667

IUPACN-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCOC1CCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C16H23BrN2O/c1-20-15-6-7-19(11-15)10-13-3-2-12(8-16(13)17)9-18-14-4-5-14/h2-3,8,14-15,18H,4-7,9-11H2,1H3
InChIKeyPEHBBOCUEVIHEI-UHFFFAOYSA-N
MW339.28 g/mol
LogP2.92
Rot. Bonds6

About N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (PubChem CID 103539667) has the molecular formula C16H23BrN2O and a molecular weight of 339.28 g/mol. Its IUPAC name is N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
PubChem CID103539667
Molecular FormulaC16H23BrN2O
Molecular Weight339.28 g/mol
Exact Mass338.10
IUPAC NameN-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
SMILESCOC1CCN(Cc2ccc(CNC3CC3)cc2Br)C1
InChIInChI=1S/C16H23BrN2O/c1-20-15-6-7-19(11-15)10-13-3-2-12(8-16(13)17)9-18-14-4-5-14/h2-3,8,14-15,18H,4-7,9-11H2,1H3
InChIKeyPEHBBOCUEVIHEI-UHFFFAOYSA-N
XLogP2.92
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.28
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[[3-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 103539708
N-[[3-bromo-4-[(3-methylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102768872
1-[(2-bromo-4-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647740
N-[[3-bromo-4-[(4-methylazepan-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771076
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62420771
N-[[3-bromo-4-[(3,3-dimethylpiperidin-1-yl)methyl]phenyl]methyl]cyclopropanamine
CID 102771228
(3R)-1-[(2-bromo-4-phenylmethoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647748
N-[[4-(3-methoxypyrrolidin-1-yl)-3-methylphenyl]methyl]cyclopropanamine
CID 103535835
1-[3-bromo-4-[(3-propoxypiperidin-1-yl)methyl]phenyl]-N-methylmethanamine
CID 102768549
(3S)-1-[(2-bromo-5-methoxyphenyl)methyl]-3-methoxypyrrolidine
CID 172647769
N-[[3-bromo-4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 102771307
N-[[4-bromo-2-(3-methoxypyrrolidin-1-yl)phenyl]methyl]cyclopropanamine
CID 103535831

Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine (CID 103539667) is N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is COC1CCN(Cc2ccc(CNC3CC3)cc2Br)C1.
What is the InChIKey of N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
The InChIKey is PEHBBOCUEVIHEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O/c1-20-15-6-7-19(11-15)10-13-3-2-12(8-16(13)17)9-18-14-4-5-14/h2-3,8,14-15,18H,4-7,9-11H2,1H3.
What are the key properties of N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine has a molecular weight of 339.28 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-bromo-4-[(3-methoxypyrrolidin-1-yl)methyl]phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 103539667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).