N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine

C14H22BrNOS — CID 79486277

IUPACN-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
SMILESCN(CCc1cccs1)CC1(CBr)CCOCC1
InChIInChI=1S/C14H22BrNOS/c1-16(7-4-13-3-2-10-18-13)12-14(11-15)5-8-17-9-6-14/h2-3,10H,4-9,11-12H2,1H3
InChIKeyPLADFALDQOLSBM-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.41
Rot. Bonds6

About N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine

N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine (PubChem CID 79486277) has the molecular formula C14H22BrNOS and a molecular weight of 332.31 g/mol. Its IUPAC name is N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine.

Molecular Properties

Compound NameN-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
PubChem CID79486277
Molecular FormulaC14H22BrNOS
Molecular Weight332.31 g/mol
Exact Mass331.06
IUPAC NameN-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine
SMILESCN(CCc1cccs1)CC1(CBr)CCOCC1
InChIInChI=1S/C14H22BrNOS/c1-16(7-4-13-3-2-10-18-13)12-14(11-15)5-8-17-9-6-14/h2-3,10H,4-9,11-12H2,1H3
InChIKeyPLADFALDQOLSBM-UHFFFAOYSA-N
XLogP3.41
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[[3-[[methyl(2-thiophen-2-ylethyl)amino]methyl]oxolan-3-yl]methyl]propan-2-amine
CID 79486829
3-(bromomethyl)-3-(2-thiophen-2-ylethyl)oxolane
CID 66048547
N-methyl-N-[(4-methylpiperidin-4-yl)methyl]-2-thiophen-2-ylethanamine
CID 79488257
4-amino-N-methyl-N-(2-thiophen-2-ylethyl)oxane-4-carboxamide
CID 113280867
3-[[4-(bromomethyl)oxan-4-yl]methyl-methylamino]propanenitrile
CID 65004646
2-methyl-N-[[3-[[methyl(thiophen-2-ylmethyl)amino]methyl]oxolan-3-yl]methyl]propan-1-amine
CID 62256273
2-bromo-N-methyl-N-(2-thiophen-2-ylethyl)propan-1-amine
CID 80668223
N-[[4-(2-thiophen-2-ylethyl)oxan-4-yl]methyl]propan-2-amine
CID 63774106
1-[2-[methyl(2-thiophen-2-ylethyl)amino]ethyl]cyclohexan-1-amine
CID 79487873
N,N-dimethyl-2-thiophen-2-ylethanamine;hydrochloride
CID 19760547
(2S)-1-[methyl(2-thiophen-2-ylethyl)amino]propan-2-ol
CID 94254566
N-[(5-bromothiophen-2-yl)methyl]-N-methyl-2-thiophen-2-ylethanamine
CID 78989434

Frequently Asked Questions

What is the IUPAC name of N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The IUPAC name of N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine (CID 79486277) is N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine.
What is the SMILES notation for N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The canonical SMILES for N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine is CN(CCc1cccs1)CC1(CBr)CCOCC1.
What is the InChIKey of N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
The InChIKey is PLADFALDQOLSBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNOS/c1-16(7-4-13-3-2-10-18-13)12-14(11-15)5-8-17-9-6-14/h2-3,10H,4-9,11-12H2,1H3.
What are the key properties of N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine?
N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine has a molecular weight of 332.31 g/mol, XLogP of 3.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(bromomethyl)oxan-4-yl]methyl]-N-methyl-2-thiophen-2-ylethanamine is sourced from PubChem (CID 79486277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).