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

C16H26BrNS — CID 81032355

IUPACN-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C16H26BrNS/c1-11(2)18-9-13-5-4-12(3)6-14(13)7-16-8-15(17)10-19-16/h8,10-14,18H,4-7,9H2,1-3H3
InChIKeyMWLINDDZNAQIBB-UHFFFAOYSA-N
MW344.36 g/mol
LogP5.10
Rot. Bonds5

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

N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine (PubChem CID 81032355) has the molecular formula C16H26BrNS and a molecular weight of 344.36 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
PubChem CID81032355
Molecular FormulaC16H26BrNS
Molecular Weight344.36 g/mol
Exact Mass343.10
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
SMILESCC1CCC(CNC(C)C)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C16H26BrNS/c1-11(2)18-9-13-5-4-12(3)6-14(13)7-16-8-15(17)10-19-16/h8,10-14,18H,4-7,9H2,1-3H3
InChIKeyMWLINDDZNAQIBB-UHFFFAOYSA-N
XLogP5.10
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.36
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine (CID 81032355) is N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine is CC1CCC(CNC(C)C)C(Cc2cc(Br)cs2)C1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
The InChIKey is MWLINDDZNAQIBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26BrNS/c1-11(2)18-9-13-5-4-12(3)6-14(13)7-16-8-15(17)10-19-16/h8,10-14,18H,4-7,9H2,1-3H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine has a molecular weight of 344.36 g/mol, XLogP of 5.10, 5 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]-4-methylcyclohexyl]methyl]propan-2-amine is sourced from PubChem (CID 81032355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).