N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

C13H21BrN2OS — CID 82835107

IUPACN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESCC1CCC(C(CN)N(C)Cc2cc(Br)cs2)O1
InChIInChI=1S/C13H21BrN2OS/c1-9-3-4-13(17-9)12(6-15)16(2)7-11-5-10(14)8-18-11/h5,8-9,12-13H,3-4,6-7,15H2,1-2H3
InChIKeyGDHUXBONZXUVSC-UHFFFAOYSA-N
MW333.30 g/mol
LogP2.84
Rot. Bonds5

About N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (PubChem CID 82835107) 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-(5-methyloxolan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
PubChem CID82835107
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC NameN-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
SMILESCC1CCC(C(CN)N(C)Cc2cc(Br)cs2)O1
InChIInChI=1S/C13H21BrN2OS/c1-9-3-4-13(17-9)12(6-15)16(2)7-11-5-10(14)8-18-11/h5,8-9,12-13H,3-4,6-7,15H2,1-2H3
InChIKeyGDHUXBONZXUVSC-UHFFFAOYSA-N
XLogP2.84
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 ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine with MolForge

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Related Compounds

N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(oxan-4-yl)ethane-1,2-diamine
CID 62385960
N-[(4-chlorothiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 116651270
2-N-[(4-bromothiophen-2-yl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
CID 119924812
N-cyclopropyl-1-(5-methyloxolan-2-yl)-N-(thiophen-3-ylmethyl)ethane-1,2-diamine
CID 82835300
N-(cyclohexylmethyl)-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82836511
N-cyclopropyl-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82835693
N-methyl-1-(5-methyloxolan-2-yl)-N-(2-pyridin-4-ylethyl)ethane-1,2-diamine
CID 82835297
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-1-cyclopropyl-N-methylethane-1,2-diamine
CID 102841973
N-[(4-bromothiophen-2-yl)methyl]-1-(2-cyclopropylphenyl)-N-methylethane-1,2-diamine
CID 79972870
N-methyl-1-(5-methyloxolan-2-yl)-N-(2-pyridin-2-ylethyl)ethane-1,2-diamine
CID 82836200
N'-[(4-bromothiophen-2-yl)methyl]-2-ethyl-N'-methylbutane-1,4-diamine
CID 81079439
N-(2-fluorophenyl)-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine
CID 82836219

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine (CID 82835107) is N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine is CC1CCC(C(CN)N(C)Cc2cc(Br)cs2)O1.
What is the InChIKey of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
The InChIKey is GDHUXBONZXUVSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-9-3-4-13(17-9)12(6-15)16(2)7-11-5-10(14)8-18-11/h5,8-9,12-13H,3-4,6-7,15H2,1-2H3.
What are the key properties of N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine?
N-[(4-bromothiophen-2-yl)methyl]-N-methyl-1-(5-methyloxolan-2-yl)ethane-1,2-diamine has a molecular weight of 333.30 g/mol, XLogP of 2.84, 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-(5-methyloxolan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 82835107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).