N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

C16H19BrN2S — CID 43691850

IUPACN-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
SMILESBrc1ccc(CNc2cccc(CN3CCCC3)c2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2
InChIKeyLVACUWHTYBBWSV-UHFFFAOYSA-N
MW351.31 g/mol
LogP4.72
Rot. Bonds5

About N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline

N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (PubChem CID 43691850) has the molecular formula C16H19BrN2S and a molecular weight of 351.31 g/mol. Its IUPAC name is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.

Molecular Properties

Compound NameN-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
PubChem CID43691850
Molecular FormulaC16H19BrN2S
Molecular Weight351.31 g/mol
Exact Mass350.05
IUPAC NameN-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
SMILESBrc1ccc(CNc2cccc(CN3CCCC3)c2)s1
InChIInChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2
InChIKeyLVACUWHTYBBWSV-UHFFFAOYSA-N
XLogP4.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.31
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(5-chlorothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 43435775
N-benzyl-3-(piperidin-1-ylmethyl)aniline
CID 59121183
N-(pyridin-4-ylmethyl)-3-(pyrrolidin-1-ylmethyl)aniline
CID 43691841
N-[(5-bromothiophen-2-yl)methyl]-3-(methylsulfinylmethyl)aniline
CID 75385435
N-prop-2-ynyl-3-(pyrrolidin-1-ylmethyl)aniline
CID 63952076
2-bromo-5-[[3-(sulfamoylamino)anilino]methyl]thiophene
CID 43742009
4-[[3-(piperidin-1-ylmethyl)anilino]methyl]benzoic acid
CID 122029517
N-[(4-methyl-1,3-thiazol-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline
CID 115743149
N-[(5-bromothiophen-2-yl)methyl]-3-ethoxyaniline
CID 54864892
methyl 2-[3-[[3-(piperidin-1-ylmethyl)anilino]methyl]phenyl]acetate
CID 91339483
3-[3-(piperidin-1-ylmethyl)anilino]propane-1,2-diol
CID 168593426
1-chloro-3-[3-(piperidin-1-ylmethyl)anilino]propan-2-ol
CID 168636923

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The IUPAC name of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline (CID 43691850) is N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline.
What is the SMILES notation for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The canonical SMILES for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is Brc1ccc(CNc2cccc(CN3CCCC3)c2)s1.
What is the InChIKey of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
The InChIKey is LVACUWHTYBBWSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2S/c17-16-7-6-15(20-16)11-18-14-5-3-4-13(10-14)12-19-8-1-2-9-19/h3-7,10,18H,1-2,8-9,11-12H2.
What are the key properties of N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline?
N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline has a molecular weight of 351.31 g/mol, XLogP of 4.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromothiophen-2-yl)methyl]-3-(pyrrolidin-1-ylmethyl)aniline is sourced from PubChem (CID 43691850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).