1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine

C13H21BrN2OS — CID 54983746

IUPAC1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCCO1)C(CN)c1ccc(Br)s1
InChIInChI=1S/C13H21BrN2OS/c1-16(9-10-4-2-3-7-17-10)11(8-15)12-5-6-13(14)18-12/h5-6,10-11H,2-4,7-9,15H2,1H3
InChIKeySBLPOFPVXMSCJG-UHFFFAOYSA-N
MW333.30 g/mol
LogP3.01
Rot. Bonds5

About 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine

1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine (PubChem CID 54983746) has the molecular formula C13H21BrN2OS and a molecular weight of 333.30 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
PubChem CID54983746
Molecular FormulaC13H21BrN2OS
Molecular Weight333.30 g/mol
Exact Mass332.06
IUPAC Name1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCCO1)C(CN)c1ccc(Br)s1
InChIInChI=1S/C13H21BrN2OS/c1-16(9-10-4-2-3-7-17-10)11(8-15)12-5-6-13(14)18-12/h5-6,10-11H,2-4,7-9,15H2,1H3
InChIKeySBLPOFPVXMSCJG-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-bromothiophen-2-yl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54983656
N-methyl-1-(6-methyl-3-pyridinyl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 104822193
1-(2-cyclopropylphenyl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79971747
1-(1-benzothiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 62698125
1-(5-bromothiophen-2-yl)-3-(oxan-2-yl)propan-1-amine
CID 63951738
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxolan-3-yl)ethane-1,2-diamine
CID 82732855
N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 66117724
5-bromo-N-methyl-N-(oxan-2-ylmethyl)thiophene-2-carboxamide
CID 61217701
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431124
1-(4-ethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431322
1-(1,5-dimethylpyrazol-4-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79578592
N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 63052460

Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine (CID 54983746) is 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine is CN(CC1CCCCO1)C(CN)c1ccc(Br)s1.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is SBLPOFPVXMSCJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrN2OS/c1-16(9-10-4-2-3-7-17-10)11(8-15)12-5-6-13(14)18-12/h5-6,10-11H,2-4,7-9,15H2,1H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine?
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 333.30 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 54983746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).