N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine

C17H25BrN2O — CID 106621675

IUPACN-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
SMILESCOc1ccc(CN(CC2CCCCN2)C2CC2)cc1Br
InChIInChI=1S/C17H25BrN2O/c1-21-17-8-5-13(10-16(17)18)11-20(15-6-7-15)12-14-4-2-3-9-19-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3
InChIKeyODNQZKIIYAEAAK-UHFFFAOYSA-N
MW353.30 g/mol
LogP3.56
Rot. Bonds6

About N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine

N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine (PubChem CID 106621675) has the molecular formula C17H25BrN2O and a molecular weight of 353.30 g/mol. Its IUPAC name is N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine.

Molecular Properties

Compound NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
PubChem CID106621675
Molecular FormulaC17H25BrN2O
Molecular Weight353.30 g/mol
Exact Mass352.12
IUPAC NameN-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
SMILESCOc1ccc(CN(CC2CCCCN2)C2CC2)cc1Br
InChIInChI=1S/C17H25BrN2O/c1-21-17-8-5-13(10-16(17)18)11-20(15-6-7-15)12-14-4-2-3-9-19-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3
InChIKeyODNQZKIIYAEAAK-UHFFFAOYSA-N
XLogP3.56
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 ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-3-methylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599006
N-[(3-bromo-4-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621823
2-bromo-4-[[cyclopropyl(pyrrolidin-2-ylmethyl)amino]methyl]-6-methoxyphenol
CID 104973956
N-[(4-bromo-3-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621759
N-[(5-chloro-2-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631571
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-3-ylmethyl)cyclopropanamine
CID 106624874
N-[(3-bromo-4-methoxyphenyl)methyl]-N-ethylcyclohexanamine
CID 60687002
N-[(3,4-dimethylphenyl)methyl]-N-(pyrrolidin-2-ylmethyl)cyclopropanamine
CID 106599047
N-(2-bromoethyl)-N-[(3-bromo-4-methoxyphenyl)methyl]cyclopropanamine
CID 80670003
N-[(2-bromo-5-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106631534
2-[(3-bromo-4-methoxyphenyl)methyl-cyclopentylamino]-N'-hydroxyethanimidamide
CID 77044469
N-[(3-fluorophenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine
CID 106621509

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine?
The IUPAC name of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine (CID 106621675) is N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine.
What is the SMILES notation for N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine?
The canonical SMILES for N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine is COc1ccc(CN(CC2CCCCN2)C2CC2)cc1Br.
What is the InChIKey of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine?
The InChIKey is ODNQZKIIYAEAAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O/c1-21-17-8-5-13(10-16(17)18)11-20(15-6-7-15)12-14-4-2-3-9-19-14/h5,8,10,14-15,19H,2-4,6-7,9,11-12H2,1H3.
What are the key properties of N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine?
N-[(3-bromo-4-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine has a molecular weight of 353.30 g/mol, XLogP of 3.56, 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-methoxyphenyl)methyl]-N-(piperidin-2-ylmethyl)cyclopropanamine is sourced from PubChem (CID 106621675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).