N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine

C14H22BrNS — CID 65196718

IUPACN-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2sccc2Br)CCC1
InChIInChI=1S/C14H22BrNS/c1-11(2)9-16-10-14(5-3-6-14)8-13-12(15)4-7-17-13/h4,7,11,16H,3,5-6,8-10H2,1-2H3
InChIKeyLBTZMRSRDWKAED-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.47
Rot. Bonds6

About N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine

N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine (PubChem CID 65196718) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
PubChem CID65196718
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1(Cc2sccc2Br)CCC1
InChIInChI=1S/C14H22BrNS/c1-11(2)9-16-10-14(5-3-6-14)8-13-12(15)4-7-17-13/h4,7,11,16H,3,5-6,8-10H2,1-2H3
InChIKeyLBTZMRSRDWKAED-UHFFFAOYSA-N
XLogP4.47
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.31
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[[1-[(3-bromothiophen-2-yl)methyl]cyclopropyl]methyl]propan-2-amine
CID 66024242
N-[[3-[(3-bromothiophen-2-yl)methyl]-2-methyloxolan-3-yl]methyl]-2-methylpropan-1-amine
CID 114535172
N-[[1-[(3-bromo-4-fluorophenyl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196016
N-[[1-[(4-chlorophenyl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196271
N-[[1-[(5-ethylthiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 65196618
N-[[1-[(3-bromo-4-methoxyphenyl)methyl]cyclopentyl]methyl]-2-methylpropan-1-amine
CID 63508719
[1-[(3-bromothiophen-2-yl)methyl]cyclohexyl]methanamine
CID 62724489
2-methyl-N-[[1-(1,3-thiazol-5-ylmethyl)cyclopentyl]methyl]propan-1-amine
CID 112644091
3-(3-bromothiophen-2-yl)-2,2-dimethyl-N-(2-methylpropyl)propan-1-amine
CID 62725350
N-[[1-[(3-bromo-5-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 79697362
2-methyl-N-[(1-propylcyclobutyl)methyl]propan-1-amine
CID 65196170
N-[[1-[(2-bromo-4-fluorophenyl)methyl]cyclopropyl]methyl]-2-methylpropan-1-amine
CID 66026264

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine (CID 65196718) is N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1(Cc2sccc2Br)CCC1.
What is the InChIKey of N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The InChIKey is LBTZMRSRDWKAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-11(2)9-16-10-14(5-3-6-14)8-13-12(15)4-7-17-13/h4,7,11,16H,3,5-6,8-10H2,1-2H3.
What are the key properties of N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.47, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 65196718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).