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

C13H19BrClNOS — CID 80531999

IUPACN-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C1CCCOC1
InChIInChI=1S/C13H19BrClNOS/c1-2-5-16-12(9-4-3-6-17-8-9)11-7-10(15)13(14)18-11/h7,9,12,16H,2-6,8H2,1H3
InChIKeyUNDRWPVZGRIPNO-UHFFFAOYSA-N
MW352.73 g/mol
LogP4.63
Rot. Bonds5

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

N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine (PubChem CID 80531999) has the molecular formula C13H19BrClNOS and a molecular weight of 352.73 g/mol. Its IUPAC name is N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
PubChem CID80531999
Molecular FormulaC13H19BrClNOS
Molecular Weight352.73 g/mol
Exact Mass351.01
IUPAC NameN-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)c(Br)s1)C1CCCOC1
InChIInChI=1S/C13H19BrClNOS/c1-2-5-16-12(9-4-3-6-17-8-9)11-7-10(15)13(14)18-11/h7,9,12,16H,2-6,8H2,1H3
InChIKeyUNDRWPVZGRIPNO-UHFFFAOYSA-N
XLogP4.63
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.73
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-bromo-4-chlorothiophen-2-yl)-cycloheptylmethyl]propan-1-amine
CID 80532063
N-[(5-bromo-2-chlorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107138915
(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methanol
CID 80532330
N-[(4-chloro-3-fluorophenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107996097
N-[(2,5-dimethylthiophen-3-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 63010878
N-[naphthalen-2-yl(oxan-3-yl)methyl]propan-1-amine
CID 65332373
N-[1-(5-bromo-4-chlorothiophen-2-yl)-2-cycloheptylethyl]propan-1-amine
CID 114457743
1-(5-bromo-4-chlorothiophen-2-yl)-2-cyclopropyl-N-propylpropan-1-amine
CID 83155187
N-[(5-chlorothiophen-2-yl)-(oxan-3-yl)methyl]ethanamine
CID 63012736
N-[(4-methylsulfanylphenyl)-(oxan-3-yl)methyl]propan-1-amine
CID 107137025
N-[(5-methylfuran-2-yl)-(oxan-3-yl)methyl]propan-1-amine
CID 63013091
1-(5-bromo-4-chlorothiophen-2-yl)-1-cyclooctyl-N-methylmethanamine
CID 80531200

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine?
The IUPAC name of N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine (CID 80531999) is N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine is CCCNC(c1cc(Cl)c(Br)s1)C1CCCOC1.
What is the InChIKey of N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine?
The InChIKey is UNDRWPVZGRIPNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrClNOS/c1-2-5-16-12(9-4-3-6-17-8-9)11-7-10(15)13(14)18-11/h7,9,12,16H,2-6,8H2,1H3.
What are the key properties of N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine?
N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine has a molecular weight of 352.73 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-4-chlorothiophen-2-yl)-(oxan-3-yl)methyl]propan-1-amine is sourced from PubChem (CID 80531999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).