N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

C12H17Br2NO2S — CID 62805436

IUPACN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)C1COCCO1
InChIInChI=1S/C12H17Br2NO2S/c1-2-3-15-11(9-7-16-4-5-17-9)8-6-10(13)18-12(8)14/h6,9,11,15H,2-5,7H2,1H3
InChIKeyKMGHRSAACQPIAC-UHFFFAOYSA-N
MW399.15 g/mol
LogP3.73
Rot. Bonds5

About N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine

N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (PubChem CID 62805436) has the molecular formula C12H17Br2NO2S and a molecular weight of 399.15 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
PubChem CID62805436
Molecular FormulaC12H17Br2NO2S
Molecular Weight399.15 g/mol
Exact Mass396.93
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Br)sc1Br)C1COCCO1
InChIInChI=1S/C12H17Br2NO2S/c1-2-3-15-11(9-7-16-4-5-17-9)8-6-10(13)18-12(8)14/h6,9,11,15H,2-5,7H2,1H3
InChIKeyKMGHRSAACQPIAC-UHFFFAOYSA-N
XLogP3.73
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.15
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine (CID 62805436) is N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is CCCNC(c1cc(Br)sc1Br)C1COCCO1.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
The InChIKey is KMGHRSAACQPIAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17Br2NO2S/c1-2-3-15-11(9-7-16-4-5-17-9)8-6-10(13)18-12(8)14/h6,9,11,15H,2-5,7H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine?
N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine has a molecular weight of 399.15 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(1,4-dioxan-2-yl)methyl]propan-1-amine is sourced from PubChem (CID 62805436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).