N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine

C9H15BrN2S — CID 115201662

IUPACN'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1ccc(Br)s1
InChIInChI=1S/C9H15BrN2S/c1-11-6-2-3-7-12-9-5-4-8(10)13-9/h4-5,11-12H,2-3,6-7H2,1H3
InChIKeyVQWPBMKKYKVPDO-UHFFFAOYSA-N
MW263.20 g/mol
LogP2.92
Rot. Bonds6

About N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine

N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine (PubChem CID 115201662) has the molecular formula C9H15BrN2S and a molecular weight of 263.20 g/mol. Its IUPAC name is N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine
PubChem CID115201662
Molecular FormulaC9H15BrN2S
Molecular Weight263.20 g/mol
Exact Mass262.01
IUPAC NameN'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine
SMILESCNCCCCNc1ccc(Br)s1
InChIInChI=1S/C9H15BrN2S/c1-11-6-2-3-7-12-9-5-4-8(10)13-9/h4-5,11-12H,2-3,6-7H2,1H3
InChIKeyVQWPBMKKYKVPDO-UHFFFAOYSA-N
XLogP2.92
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 52.92
H-Bond Donors ≤ 52
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'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine?
The IUPAC name of N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine (CID 115201662) is N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine.
What is the SMILES notation for N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine?
The canonical SMILES for N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine is CNCCCCNc1ccc(Br)s1.
What is the InChIKey of N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine?
The InChIKey is VQWPBMKKYKVPDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15BrN2S/c1-11-6-2-3-7-12-9-5-4-8(10)13-9/h4-5,11-12H,2-3,6-7H2,1H3.
What are the key properties of N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine?
N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine has a molecular weight of 263.20 g/mol, XLogP of 2.92, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(5-bromothiophen-2-yl)-N-methylbutane-1,4-diamine is sourced from PubChem (CID 115201662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).