N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine

C10H15BrClNOS — CID 102830641

IUPACN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNOS/c1-2-14-5-3-4-13-7-8-6-9(11)10(12)15-8/h6,13H,2-5,7H2,1H3
InChIKeyRPQKLPOKDGNFLP-UHFFFAOYSA-N
MW312.66 g/mol
LogP3.68
Rot. Bonds7

About N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine

N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine (PubChem CID 102830641) has the molecular formula C10H15BrClNOS and a molecular weight of 312.66 g/mol. Its IUPAC name is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
PubChem CID102830641
Molecular FormulaC10H15BrClNOS
Molecular Weight312.66 g/mol
Exact Mass310.97
IUPAC NameN-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNOS/c1-2-14-5-3-4-13-7-8-6-9(11)10(12)15-8/h6,13H,2-5,7H2,1H3
InChIKeyRPQKLPOKDGNFLP-UHFFFAOYSA-N
XLogP3.68
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.66
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(4,5-dibromothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830644
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-2-ethoxyethanamine
CID 102831713
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-cyclopentylpropan-1-amine
CID 106007961
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
CID 103527593
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
N-[(5-bromo-2-chlorophenyl)methyl]-3-ethoxypropan-1-amine
CID 115731964
tert-butyl N-[3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]propyl]-N-cyclopropylcarbamate
CID 107242889
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-(5-chlorothiophen-2-yl)methanamine
CID 102835909
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine (CID 102830641) is N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine is CCOCCCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine?
The InChIKey is RPQKLPOKDGNFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClNOS/c1-2-14-5-3-4-13-7-8-6-9(11)10(12)15-8/h6,13H,2-5,7H2,1H3.
What are the key properties of N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine?
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine has a molecular weight of 312.66 g/mol, XLogP of 3.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 102830641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).