1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

C14H25BrN2S — CID 79063659

IUPAC1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(Br)s1)C(C)(CC)N(C)C
InChIInChI=1S/C14H25BrN2S/c1-6-14(3,17(4)5)12(16-7-2)10-11-8-9-13(15)18-11/h8-9,12,16H,6-7,10H2,1-5H3
InChIKeyCXDMASXHPXWROO-UHFFFAOYSA-N
MW333.34 g/mol
LogP3.76
Rot. Bonds7

About 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine

1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (PubChem CID 79063659) has the molecular formula C14H25BrN2S and a molecular weight of 333.34 g/mol. Its IUPAC name is 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.

Molecular Properties

Compound Name1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
PubChem CID79063659
Molecular FormulaC14H25BrN2S
Molecular Weight333.34 g/mol
Exact Mass332.09
IUPAC Name1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine
SMILESCCNC(Cc1ccc(Br)s1)C(C)(CC)N(C)C
InChIInChI=1S/C14H25BrN2S/c1-6-14(3,17(4)5)12(16-7-2)10-11-8-9-13(15)18-11/h8-9,12,16H,6-7,10H2,1-5H3
InChIKeyCXDMASXHPXWROO-UHFFFAOYSA-N
XLogP3.76
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.34
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The IUPAC name of 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine (CID 79063659) is 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine.
What is the SMILES notation for 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The canonical SMILES for 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is CCNC(Cc1ccc(Br)s1)C(C)(CC)N(C)C.
What is the InChIKey of 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
The InChIKey is CXDMASXHPXWROO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25BrN2S/c1-6-14(3,17(4)5)12(16-7-2)10-11-8-9-13(15)18-11/h8-9,12,16H,6-7,10H2,1-5H3.
What are the key properties of 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine?
1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine has a molecular weight of 333.34 g/mol, XLogP of 3.76, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-bromothiophen-2-yl)-2-N-ethyl-3-N,3-N,3-trimethylpentane-2,3-diamine is sourced from PubChem (CID 79063659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).