N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine

C12H16BrNS — CID 79591623

IUPACN-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine
SMILESBrc1ccsc1CC=CCCNC1CC1
InChIInChI=1S/C12H16BrNS/c13-11-7-9-15-12(11)4-2-1-3-8-14-10-5-6-10/h1-2,7,9-10,14H,3-6,8H2
InChIKeyIKDMFGGIMNLPSN-UHFFFAOYSA-N
MW286.24 g/mol
LogP3.75
Rot. Bonds6

About N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine

N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine (PubChem CID 79591623) has the molecular formula C12H16BrNS and a molecular weight of 286.24 g/mol. Its IUPAC name is N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine
PubChem CID79591623
Molecular FormulaC12H16BrNS
Molecular Weight286.24 g/mol
Exact Mass285.02
IUPAC NameN-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine
SMILESBrc1ccsc1CC=CCCNC1CC1
InChIInChI=1S/C12H16BrNS/c13-11-7-9-15-12(11)4-2-1-3-8-14-10-5-6-10/h1-2,7,9-10,14H,3-6,8H2
InChIKeyIKDMFGGIMNLPSN-UHFFFAOYSA-N
XLogP3.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine?
The IUPAC name of N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine (CID 79591623) is N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine?
The canonical SMILES for N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine is Brc1ccsc1CC=CCCNC1CC1.
What is the InChIKey of N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine?
The InChIKey is IKDMFGGIMNLPSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNS/c13-11-7-9-15-12(11)4-2-1-3-8-14-10-5-6-10/h1-2,7,9-10,14H,3-6,8H2.
What are the key properties of N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine?
N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine has a molecular weight of 286.24 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-bromothiophen-2-yl)pent-3-enyl]cyclopropanamine is sourced from PubChem (CID 79591623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).