N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine

C15H25BrN2OS — CID 62260349

IUPACN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C15H25BrN2OS/c1-3-5-17-10-15(4-6-19-12-15)11-18(2)8-13-7-14(16)20-9-13/h7,9,17H,3-6,8,10-12H2,1-2H3
InChIKeyDATNIHALSJBZRV-UHFFFAOYSA-N
MW361.35 g/mol
LogP3.35
Rot. Bonds8

About N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine

N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine (PubChem CID 62260349) has the molecular formula C15H25BrN2OS and a molecular weight of 361.35 g/mol. Its IUPAC name is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine
PubChem CID62260349
Molecular FormulaC15H25BrN2OS
Molecular Weight361.35 g/mol
Exact Mass360.09
IUPAC NameN-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1(CN(C)Cc2csc(Br)c2)CCOC1
InChIInChI=1S/C15H25BrN2OS/c1-3-5-17-10-15(4-6-19-12-15)11-18(2)8-13-7-14(16)20-9-13/h7,9,17H,3-6,8,10-12H2,1-2H3
InChIKeyDATNIHALSJBZRV-UHFFFAOYSA-N
XLogP3.35
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.35
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine (CID 62260349) is N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine is CCCNCC1(CN(C)Cc2csc(Br)c2)CCOC1.
What is the InChIKey of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine?
The InChIKey is DATNIHALSJBZRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BrN2OS/c1-3-5-17-10-15(4-6-19-12-15)11-18(2)8-13-7-14(16)20-9-13/h7,9,17H,3-6,8,10-12H2,1-2H3.
What are the key properties of N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine?
N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine has a molecular weight of 361.35 g/mol, XLogP of 3.35, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[[(5-bromothiophen-3-yl)methyl-methylamino]methyl]oxolan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 62260349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).