N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine

C16H18BrNO2S — CID 105010416

IUPACN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCO2)c1cscc1Br
InChIInChI=1S/C16H18BrNO2S/c1-2-5-18-16(12-9-21-10-13(12)17)11-3-4-14-15(8-11)20-7-6-19-14/h3-4,8-10,16,18H,2,5-7H2,1H3
InChIKeyLNTLADXNTAGSPS-UHFFFAOYSA-N
MW368.30 g/mol
LogP4.37
Rot. Bonds5

About N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine

N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine (PubChem CID 105010416) has the molecular formula C16H18BrNO2S and a molecular weight of 368.30 g/mol. Its IUPAC name is N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
PubChem CID105010416
Molecular FormulaC16H18BrNO2S
Molecular Weight368.30 g/mol
Exact Mass367.02
IUPAC NameN-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine
SMILESCCCNC(c1ccc2c(c1)OCCO2)c1cscc1Br
InChIInChI=1S/C16H18BrNO2S/c1-2-5-18-16(12-9-21-10-13(12)17)11-3-4-14-15(8-11)20-7-6-19-14/h3-4,8-10,16,18H,2,5-7H2,1H3
InChIKeyLNTLADXNTAGSPS-UHFFFAOYSA-N
XLogP4.37
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine with MolForge

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Related Compounds

N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]ethanamine
CID 105010722
1-(4-bromothiophen-3-yl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-methylmethanamine
CID 105010417
N-[(4-bromothiophen-3-yl)-(1,3-dihydro-2-benzofuran-5-yl)methyl]propan-1-amine
CID 105010828
N-[(4-bromothiophen-3-yl)-(3,4-difluorophenyl)methyl]propan-1-amine
CID 79596511
N-[(3-bromo-4-methoxyphenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 105010525
N-[(4-bromothiophen-3-yl)-phenylmethyl]propan-1-amine
CID 79595968
N-[2,3-dihydro-1,4-benzodioxin-6-yl(pyrimidin-5-yl)methyl]propan-1-amine
CID 115826842
N-[(4-bromothiophen-3-yl)-quinoxalin-6-ylmethyl]propan-1-amine
CID 79590361
N-[2,3-dihydro-1,4-benzodioxin-6-yl(1H-1,2,4-triazol-5-yl)methyl]propan-1-amine
CID 65360463
N-[(4-bromothiophen-3-yl)-(3-chloro-5-methylphenyl)methyl]propan-1-amine
CID 105010546
1-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-propylethane-1,2-diamine
CID 55030455
N-[(4-bromo-2-fluorophenyl)-(4-bromothiophen-3-yl)methyl]propan-1-amine
CID 114906757

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine?
The IUPAC name of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine (CID 105010416) is N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine is CCCNC(c1ccc2c(c1)OCCO2)c1cscc1Br.
What is the InChIKey of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine?
The InChIKey is LNTLADXNTAGSPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO2S/c1-2-5-18-16(12-9-21-10-13(12)17)11-3-4-14-15(8-11)20-7-6-19-14/h3-4,8-10,16,18H,2,5-7H2,1H3.
What are the key properties of N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine?
N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine has a molecular weight of 368.30 g/mol, XLogP of 4.37, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromothiophen-3-yl)-(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]propan-1-amine is sourced from PubChem (CID 105010416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).