N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine

C18H30BrNS — CID 81022483

IUPACN-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CCC(CNC(C)(C)C)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C18H30BrNS/c1-17(2,3)20-11-13-6-7-18(4,5)10-14(13)8-16-9-15(19)12-21-16/h9,12-14,20H,6-8,10-11H2,1-5H3
InChIKeyWJSSKBBYMYJNLQ-UHFFFAOYSA-N
MW372.42 g/mol
LogP5.88
Rot. Bonds4

About N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine

N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine (PubChem CID 81022483) has the molecular formula C18H30BrNS and a molecular weight of 372.42 g/mol. Its IUPAC name is N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine
PubChem CID81022483
Molecular FormulaC18H30BrNS
Molecular Weight372.42 g/mol
Exact Mass371.13
IUPAC NameN-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine
SMILESCC1(C)CCC(CNC(C)(C)C)C(Cc2cc(Br)cs2)C1
InChIInChI=1S/C18H30BrNS/c1-17(2,3)20-11-13-6-7-18(4,5)10-14(13)8-16-9-15(19)12-21-16/h9,12-14,20H,6-8,10-11H2,1-5H3
InChIKeyWJSSKBBYMYJNLQ-UHFFFAOYSA-N
XLogP5.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.42
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine with MolForge

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Related Compounds

N-[[4,4-dimethyl-2-(2-thiophen-2-ylethyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81022477
N-[[2-[(4-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-1-amine
CID 81022554
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]ethanamine
CID 81032336
N-[[2-[(5-bromothiophen-2-yl)methyl]cyclobutyl]methyl]-2-methylpropan-2-amine
CID 81022120
4-bromo-3-[(4-bromothiophen-2-yl)methyl]oxane
CID 106471691
1-[2-[(5-ethylthiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]-N-methylmethanamine
CID 81030934
N-[2-(4-bromothiophen-2-yl)ethyl]-2-methylpropan-2-amine
CID 62550442
N-[[4,4-dimethyl-2-(2-methylphenyl)cyclohexyl]methyl]-2-methylpropan-2-amine
CID 81023531
3-[(4-bromothiophen-2-yl)methyl]-N-methyloxan-4-amine
CID 106469214
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-methylcyclohexyl]methyl]propan-2-amine
CID 81032355
[2-[(4-bromophenyl)methyl]-4,4-dimethylcyclohexyl]methanamine
CID 81011643
N-[[2-[(4-bromothiophen-2-yl)methyl]-4-propan-2-ylcyclohexyl]methyl]propan-2-amine
CID 81025143

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine (CID 81022483) is N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine is CC1(C)CCC(CNC(C)(C)C)C(Cc2cc(Br)cs2)C1.
What is the InChIKey of N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine?
The InChIKey is WJSSKBBYMYJNLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30BrNS/c1-17(2,3)20-11-13-6-7-18(4,5)10-14(13)8-16-9-15(19)12-21-16/h9,12-14,20H,6-8,10-11H2,1-5H3.
What are the key properties of N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine?
N-[[2-[(4-bromothiophen-2-yl)methyl]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine has a molecular weight of 372.42 g/mol, XLogP of 5.88, 4 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]-4,4-dimethylcyclohexyl]methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 81022483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).