N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine

C13H17Br2NOS — CID 114022189

IUPACN-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=COCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NOS/c1-2-5-16-12(9-4-3-6-17-8-9)10-7-11(14)18-13(10)15/h7-8,12,16H,2-6H2,1H3
InChIKeyLWNZGXNFYKSVJL-UHFFFAOYSA-N
MW395.16 g/mol
LogP5.01
Rot. Bonds5

About N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine

N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine (PubChem CID 114022189) has the molecular formula C13H17Br2NOS and a molecular weight of 395.16 g/mol. Its IUPAC name is N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
PubChem CID114022189
Molecular FormulaC13H17Br2NOS
Molecular Weight395.16 g/mol
Exact Mass392.94
IUPAC NameN-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
SMILESCCCNC(C1=COCCC1)c1cc(Br)sc1Br
InChIInChI=1S/C13H17Br2NOS/c1-2-5-16-12(9-4-3-6-17-8-9)10-7-11(14)18-13(10)15/h7-8,12,16H,2-6H2,1H3
InChIKeyLWNZGXNFYKSVJL-UHFFFAOYSA-N
XLogP5.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.16
LogP ≤ 55.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3,4-dihydro-2H-pyran-5-yl-(4,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 105033007
N-[(4-bromo-3-methylphenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 105033088
N-[3,4-dihydro-2H-pyran-5-yl-(3,4-dimethylphenyl)methyl]propan-1-amine
CID 105033405
N-[(2,5-dibromothiophen-3-yl)-(2,3-dihydro-1H-inden-5-yl)methyl]propan-1-amine
CID 43497873
N-[3,4-dihydro-2H-pyran-5-yl-(1,5-dimethylpyrazol-4-yl)methyl]propan-1-amine
CID 105179186
N-[(2,5-dibromothiophen-3-yl)-(2,4,5-trimethylfuran-3-yl)methyl]propan-1-amine
CID 65152977
N-[(2,5-dibromothiophen-3-yl)-(furan-2-yl)methyl]propan-1-amine
CID 43497829
N-[(2-bromo-6-fluorophenyl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine
CID 114887427
N-[(2,5-dibromothiophen-3-yl)-thiophen-2-ylmethyl]propan-1-amine
CID 43497839
N-[(2,5-dibromothiophen-3-yl)-(3,5-dimethylthiophen-2-yl)methyl]propan-1-amine
CID 107961210
N-[3,4-dihydro-2H-pyran-5-yl(quinolin-8-yl)methyl]propan-1-amine
CID 105179292
N-[(2,5-dichlorothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]ethanamine
CID 107968989

Frequently Asked Questions

What is the IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine (CID 114022189) is N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine is CCCNC(C1=COCCC1)c1cc(Br)sc1Br.
What is the InChIKey of N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
The InChIKey is LWNZGXNFYKSVJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17Br2NOS/c1-2-5-16-12(9-4-3-6-17-8-9)10-7-11(14)18-13(10)15/h7-8,12,16H,2-6H2,1H3.
What are the key properties of N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine?
N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine has a molecular weight of 395.16 g/mol, XLogP of 5.01, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,5-dibromothiophen-3-yl)-(3,4-dihydro-2H-pyran-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 114022189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).