N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine

C14H22BrNS — CID 81022554

IUPACN-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCC1Cc1cc(Br)cs1
InChIInChI=1S/C14H22BrNS/c1-10(2)7-16-8-12-4-3-11(12)5-14-6-13(15)9-17-14/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyBSCSWNXFCOMVAZ-UHFFFAOYSA-N
MW316.31 g/mol
LogP4.32
Rot. Bonds6

About N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine

N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine (PubChem CID 81022554) has the molecular formula C14H22BrNS and a molecular weight of 316.31 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
PubChem CID81022554
Molecular FormulaC14H22BrNS
Molecular Weight316.31 g/mol
Exact Mass315.07
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
SMILESCC(C)CNCC1CCC1Cc1cc(Br)cs1
InChIInChI=1S/C14H22BrNS/c1-10(2)7-16-8-12-4-3-11(12)5-14-6-13(15)9-17-14/h6,9-12,16H,3-5,7-8H2,1-2H3
InChIKeyBSCSWNXFCOMVAZ-UHFFFAOYSA-N
XLogP4.32
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 ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-methyl-N-[[2-(1,3-thiazol-5-ylmethyl)cyclobutyl]methyl]propan-1-amine
CID 112645563
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81032336
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 81032355
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexyl]methyl]propan-2-amine
CID 81025143
N-[[2-[(5-bromo-2-fluorophenyl)methyl]cyclohexyl]methyl]-2-methylpropan-1-amine
CID 81028553
2-[(4-bromothiophen-2-yl)methyl]-N-methyl-4-propan-2-ylcyclohexan-1-amine
CID 63401772
2-methyl-N-[[2-(thiophen-3-ylmethyl)cycloheptyl]methyl]propan-1-amine
CID 81025637
N-[[2-[(3-bromothiophen-2-yl)methyl]-4-ethylcyclohexyl]methyl]-2-methylpropan-1-amine
CID 81034192
N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine
CID 81022483
2-[(4-bromothiophen-2-yl)methyl]-4-propan-2-yl-N-propylcyclohexan-1-amine
CID 63401202
3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
N-[(2-benzylcyclopentyl)methyl]-2-methylpropan-1-amine
CID 81028227

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine (CID 81022554) is N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine is CC(C)CNCC1CCC1Cc1cc(Br)cs1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
The InChIKey is BSCSWNXFCOMVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrNS/c1-10(2)7-16-8-12-4-3-11(12)5-14-6-13(15)9-17-14/h6,9-12,16H,3-5,7-8H2,1-2H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine?
N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine has a molecular weight of 316.31 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine is sourced from PubChem (CID 81022554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).