N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine

C17H25BrN2O — CID 106639732

IUPACN-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
SMILESCOc1ccc(Br)c(CN(CC2CCCNC2)C2CC2)c1
InChIInChI=1S/C17H25BrN2O/c1-21-16-6-7-17(18)14(9-16)12-20(15-4-5-15)11-13-3-2-8-19-10-13/h6-7,9,13,15,19H,2-5,8,10-12H2,1H3
InChIKeyKTKXIBSMRRKRKI-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.42
Rot. Bonds6

About N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine

N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine (PubChem CID 106639732) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
PubChem CID106639732
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
SMILESCOc1ccc(Br)c(CN(CC2CCCNC2)C2CC2)c1
InChIInChI=1S/C17H25BrN2O/c1-21-16-6-7-17(18)14(9-16)12-20(15-4-5-15)11-13-3-2-8-19-10-13/h6-7,9,13,15,19H,2-5,8,10-12H2,1H3
InChIKeyKTKXIBSMRRKRKI-UHFFFAOYSA-N
XLogP3.42
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.30
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79705582
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-5-methoxyphenol
CID 106624786
N-[(2-bromo-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624762
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
N-[(2-bromo-5-methoxyphenyl)methyl]-N-methylpiperidin-3-amine
CID 65327435
4-bromo-2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]phenol
CID 107739211
N-[(4,5-dibromofuran-2-yl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106625020
N-[(2-chloro-4-methylphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106865765
N-[(2-bromo-5-methoxyphenyl)methyl]-N-butylcyclopropanamine
CID 65327043
N-[(3-chloro-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106625030
2-[[cyclopropyl(piperidin-3-ylmethyl)amino]methyl]-4-fluorophenol
CID 107699302
N-[(2-fluoro-4-methoxyphenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 102877828

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine (CID 106639732) is N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine is COc1ccc(Br)c(CN(CC2CCCNC2)C2CC2)c1.
What is the InChIKey of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine?
The InChIKey is KTKXIBSMRRKRKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-21-16-6-7-17(18)14(9-16)12-20(15-4-5-15)11-13-3-2-8-19-10-13/h6-7,9,13,15,19H,2-5,8,10-12H2,1H3.
What are the key properties of N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine?
N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine has a molecular weight of 353.30 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-5-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine is sourced from PubChem (CID 106639732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).