N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

C14H23BrN2S — CID 115379843

IUPACN-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(C)C(CNCc1sccc1Br)N1CCCC1
InChIInChI=1S/C14H23BrN2S/c1-11(2)13(17-6-3-4-7-17)9-16-10-14-12(15)5-8-18-14/h5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3
InChIKeySRJQHJOUISLOLQ-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.72
Rot. Bonds6

About N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine

N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (PubChem CID 115379843) has the molecular formula C14H23BrN2S and a molecular weight of 331.32 g/mol. Its IUPAC name is N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.

Molecular Properties

Compound NameN-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
PubChem CID115379843
Molecular FormulaC14H23BrN2S
Molecular Weight331.32 g/mol
Exact Mass330.08
IUPAC NameN-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
SMILESCC(C)C(CNCc1sccc1Br)N1CCCC1
InChIInChI=1S/C14H23BrN2S/c1-11(2)13(17-6-3-4-7-17)9-16-10-14-12(15)5-8-18-14/h5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3
InChIKeySRJQHJOUISLOLQ-UHFFFAOYSA-N
XLogP3.72
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3-bromothiophen-2-yl)ethyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43771631
N-[(3-bromothiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 62639959
3-methyl-2-pyrrolidin-1-yl-N-(1,3-thiazol-4-ylmethyl)butan-1-amine
CID 61171195
N-[(3-bromothiophen-2-yl)methyl]-3-piperidin-1-ylpropan-1-amine
CID 115379805
N-[(2-ethyl-1,3-thiazol-5-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 54883565
5-[[(3-methyl-2-pyrrolidin-1-ylbutyl)amino]methyl]thiophene-3-carboxamide
CID 79613485
3-methyl-N-[(5-nitrofuran-2-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771607
N-[(3-chlorophenyl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine
CID 43100371
3-methyl-N-(3-methylbutyl)-2-pyrrolidin-1-ylbutan-1-amine
CID 43207801
3-methyl-N-[[5-(methylsulfanylmethyl)furan-2-yl]methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 43771633
(2R)-2-(furan-2-yl)-N-[(3-methylthiophen-2-yl)methyl]-2-pyrrolidin-1-ylethanamine
CID 51627380
3-methyl-N-[(1-propylpyrrol-3-yl)methyl]-2-pyrrolidin-1-ylbutan-1-amine
CID 66399253

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The IUPAC name of N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine (CID 115379843) is N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine.
What is the SMILES notation for N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The canonical SMILES for N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is CC(C)C(CNCc1sccc1Br)N1CCCC1.
What is the InChIKey of N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
The InChIKey is SRJQHJOUISLOLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BrN2S/c1-11(2)13(17-6-3-4-7-17)9-16-10-14-12(15)5-8-18-14/h5,8,11,13,16H,3-4,6-7,9-10H2,1-2H3.
What are the key properties of N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine?
N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine has a molecular weight of 331.32 g/mol, XLogP of 3.72, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromothiophen-2-yl)methyl]-3-methyl-2-pyrrolidin-1-ylbutan-1-amine is sourced from PubChem (CID 115379843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).