3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine

C12H18BrNOS — CID 106469388

IUPAC3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNOS/c1-2-14-12-3-4-15-7-9(12)5-11-6-10(13)8-16-11/h6,8-9,12,14H,2-5,7H2,1H3
InChIKeyCOGZKLPFICVPMD-UHFFFAOYSA-N
MW304.25 g/mol
LogP3.07
Rot. Bonds4

About 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine

3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine (PubChem CID 106469388) has the molecular formula C12H18BrNOS and a molecular weight of 304.25 g/mol. Its IUPAC name is 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine.

Molecular Properties

Compound Name3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
PubChem CID106469388
Molecular FormulaC12H18BrNOS
Molecular Weight304.25 g/mol
Exact Mass303.03
IUPAC Name3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
SMILESCCNC1CCOCC1Cc1cc(Br)cs1
InChIInChI=1S/C12H18BrNOS/c1-2-14-12-3-4-15-7-9(12)5-11-6-10(13)8-16-11/h6,8-9,12,14H,2-5,7H2,1H3
InChIKeyCOGZKLPFICVPMD-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.25
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
2-[(4-bromothiophen-2-yl)methyl]-N-ethyl-4-methylcyclohexan-1-amine
CID 63403222
3-[(5-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine
CID 106469279
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
N-ethyl-3-(1,3-thiazol-5-ylmethyl)oxan-4-amine
CID 106469378
2-[(4-bromothiophen-2-yl)methyl]-N-propylcycloheptan-1-amine
CID 63403346
(3R,4R)-3-[(4-chlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177537
(3S,4S)-3-[(2,6-dichlorophenyl)methyl]-N-ethyloxan-4-amine
CID 97177512
2-[[(3R,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177566
2-[[(3S,4S)-4-(ethylamino)oxan-3-yl]methyl]benzonitrile
CID 97177568
2-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-N-propylcyclohexan-1-amine
CID 63401202
N-ethyl-3-[(1-methylpyrazol-4-yl)methyl]oxan-4-amine
CID 106469390

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The IUPAC name of 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine (CID 106469388) is 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine.
What is the SMILES notation for 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The canonical SMILES for 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine is CCNC1CCOCC1Cc1cc(Br)cs1.
What is the InChIKey of 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
The InChIKey is COGZKLPFICVPMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNOS/c1-2-14-12-3-4-15-7-9(12)5-11-6-10(13)8-16-11/h6,8-9,12,14H,2-5,7H2,1H3.
What are the key properties of 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine?
3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine has a molecular weight of 304.25 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromothiophen-2-yl)methyl]-N-ethyloxan-4-amine is sourced from PubChem (CID 106469388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).