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

C11H17Br2NOS — CID 102831295

IUPACN-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H17Br2NOS/c1-8(2)15-5-3-4-14-7-9-6-10(12)11(13)16-9/h6,8,14H,3-5,7H2,1-2H3
InChIKeyZVBQMIKWOXWPAL-UHFFFAOYSA-N
MW371.14 g/mol
LogP4.18
Rot. Bonds7

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

N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine (PubChem CID 102831295) has the molecular formula C11H17Br2NOS and a molecular weight of 371.14 g/mol. Its IUPAC name is N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
PubChem CID102831295
Molecular FormulaC11H17Br2NOS
Molecular Weight371.14 g/mol
Exact Mass368.94
IUPAC NameN-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine
SMILESCC(C)OCCCNCc1cc(Br)c(Br)s1
InChIInChI=1S/C11H17Br2NOS/c1-8(2)15-5-3-4-14-7-9-6-10(12)11(13)16-9/h6,8,14H,3-5,7H2,1-2H3
InChIKeyZVBQMIKWOXWPAL-UHFFFAOYSA-N
XLogP4.18
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.14
LogP ≤ 54.18
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-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The IUPAC name of N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine (CID 102831295) is N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine.
What is the SMILES notation for N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The canonical SMILES for N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine is CC(C)OCCCNCc1cc(Br)c(Br)s1.
What is the InChIKey of N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine?
The InChIKey is ZVBQMIKWOXWPAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17Br2NOS/c1-8(2)15-5-3-4-14-7-9-6-10(12)11(13)16-9/h6,8,14H,3-5,7H2,1-2H3.
What are the key properties of N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine?
N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine has a molecular weight of 371.14 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromothiophen-2-yl)methyl]-3-propan-2-yloxypropan-1-amine is sourced from PubChem (CID 102831295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).