N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine

C14H20BrNOS — CID 114063131

IUPACN-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCOCCCSc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C14H20BrNOS/c1-17-7-2-8-18-14-6-3-11(9-13(14)15)10-16-12-4-5-12/h3,6,9,12,16H,2,4-5,7-8,10H2,1H3
InChIKeyIVSWHQGWHZCQPL-UHFFFAOYSA-N
MW330.29 g/mol
LogP3.83
Rot. Bonds8

About N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine

N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine (PubChem CID 114063131) has the molecular formula C14H20BrNOS and a molecular weight of 330.29 g/mol. Its IUPAC name is N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine
PubChem CID114063131
Molecular FormulaC14H20BrNOS
Molecular Weight330.29 g/mol
Exact Mass329.04
IUPAC NameN-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine
SMILESCOCCCSc1ccc(CNC2CC2)cc1Br
InChIInChI=1S/C14H20BrNOS/c1-17-7-2-8-18-14-6-3-11(9-13(14)15)10-16-12-4-5-12/h3,6,9,12,16H,2,4-5,7-8,10H2,1H3
InChIKeyIVSWHQGWHZCQPL-UHFFFAOYSA-N
XLogP3.83
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.29
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine?
The IUPAC name of N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine (CID 114063131) is N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine?
The canonical SMILES for N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine is COCCCSc1ccc(CNC2CC2)cc1Br.
What is the InChIKey of N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine?
The InChIKey is IVSWHQGWHZCQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNOS/c1-17-7-2-8-18-14-6-3-11(9-13(14)15)10-16-12-4-5-12/h3,6,9,12,16H,2,4-5,7-8,10H2,1H3.
What are the key properties of N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine?
N-[[3-bromo-4-(3-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine has a molecular weight of 330.29 g/mol, XLogP of 3.83, 8 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-methoxypropylsulfanyl)phenyl]methyl]cyclopropanamine is sourced from PubChem (CID 114063131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).