N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine

C16H27BrN2OS — CID 62392031

IUPACN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CN(C)Cc2cc(Br)cs2)CCOCC1
InChIInChI=1S/C16H27BrN2OS/c1-13(2)18-11-16(4-6-20-7-5-16)12-19(3)9-15-8-14(17)10-21-15/h8,10,13,18H,4-7,9,11-12H2,1-3H3
InChIKeyGGYADHHPIVZQEN-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.74
Rot. Bonds7

About N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine

N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine (PubChem CID 62392031) has the molecular formula C16H27BrN2OS and a molecular weight of 375.38 g/mol. Its IUPAC name is N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine
PubChem CID62392031
Molecular FormulaC16H27BrN2OS
Molecular Weight375.38 g/mol
Exact Mass374.10
IUPAC NameN-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine
SMILESCC(C)NCC1(CN(C)Cc2cc(Br)cs2)CCOCC1
InChIInChI=1S/C16H27BrN2OS/c1-13(2)18-11-16(4-6-20-7-5-16)12-19(3)9-15-8-14(17)10-21-15/h8,10,13,18H,4-7,9,11-12H2,1-3H3
InChIKeyGGYADHHPIVZQEN-UHFFFAOYSA-N
XLogP3.74
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine (CID 62392031) is N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine is CC(C)NCC1(CN(C)Cc2cc(Br)cs2)CCOCC1.
What is the InChIKey of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine?
The InChIKey is GGYADHHPIVZQEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27BrN2OS/c1-13(2)18-11-16(4-6-20-7-5-16)12-19(3)9-15-8-14(17)10-21-15/h8,10,13,18H,4-7,9,11-12H2,1-3H3.
What are the key properties of N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine?
N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine has a molecular weight of 375.38 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[(4-bromothiophen-2-yl)methyl-methylamino]methyl]oxan-4-yl]methyl]propan-2-amine is sourced from PubChem (CID 62392031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).