N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine

C13H21BrN2OS — CID 62385960

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)C1CCOCC1
InChIInChI=1S/C13H21BrN2OS/c1-16(8-12-6-11(14)9-18-12)13(7-15)10-2-4-17-5-3-10/h6,9-10,13H,2-5,7-8,15H2,1H3
InChIKeyWJJIHAIHYAIARQ-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.70
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine (PubChem CID 62385960) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
PubChem CID62385960
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
SMILESCN(Cc1cc(Br)cs1)C(CN)C1CCOCC1
InChIInChI=1S/C13H21BrN2OS/c1-16(8-12-6-11(14)9-18-12)13(7-15)10-2-4-17-5-3-10/h6,9-10,13H,2-5,7-8,15H2,1H3
InChIKeyWJJIHAIHYAIARQ-UHFFFAOYSA-N
XLogP2.70
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.30
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine (CID 62385960) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine is CN(Cc1cc(Br)cs1)C(CN)C1CCOCC1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine?
The InChIKey is WJJIHAIHYAIARQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-16(8-12-6-11(14)9-18-12)13(7-15)10-2-4-17-5-3-10/h6,9-10,13H,2-5,7-8,15H2,1H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine has a molecular weight of 333.30 g/mol, XLogP of 2.70, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 62385960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).