1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine

C14H25BrN2OS — CID 81058663

IUPAC1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)CCOC(C)C
InChIInChI=1S/C14H25BrN2OS/c1-5-12(16)14(13-8-11(15)9-19-13)17(4)6-7-18-10(2)3/h8-10,12,14H,5-7,16H2,1-4H3
InChIKeyGKRCGHQTIQXSJZ-UHFFFAOYSA-N
MW349.34 g/mol
LogP3.65
Rot. Bonds8

About 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine

1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine (PubChem CID 81058663) has the molecular formula C14H25BrN2OS and a molecular weight of 349.34 g/mol. Its IUPAC name is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
PubChem CID81058663
Molecular FormulaC14H25BrN2OS
Molecular Weight349.34 g/mol
Exact Mass348.09
IUPAC Name1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine
SMILESCCC(N)C(c1cc(Br)cs1)N(C)CCOC(C)C
InChIInChI=1S/C14H25BrN2OS/c1-5-12(16)14(13-8-11(15)9-19-13)17(4)6-7-18-10(2)3/h8-10,12,14H,5-7,16H2,1-4H3
InChIKeyGKRCGHQTIQXSJZ-UHFFFAOYSA-N
XLogP3.65
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine?
The IUPAC name of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine (CID 81058663) is 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine?
The canonical SMILES for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine is CCC(N)C(c1cc(Br)cs1)N(C)CCOC(C)C.
What is the InChIKey of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine?
The InChIKey is GKRCGHQTIQXSJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2OS/c1-5-12(16)14(13-8-11(15)9-19-13)17(4)6-7-18-10(2)3/h8-10,12,14H,5-7,16H2,1-4H3.
What are the key properties of 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine?
1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine has a molecular weight of 349.34 g/mol, XLogP of 3.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromothiophen-2-yl)-1-N-methyl-1-N-(2-propan-2-yloxyethyl)butane-1,2-diamine is sourced from PubChem (CID 81058663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).