1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

C16H28N2S — CID 80728998

IUPAC1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN2CCCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C16H28N2S/c1-13-14(10-15(19-13)11-17-4)12-18-8-5-6-16(2,3)7-9-18/h10,17H,5-9,11-12H2,1-4H3
InChIKeyUTPFJPMUJWBTQZ-UHFFFAOYSA-N
MW280.48 g/mol
LogP3.79
Rot. Bonds4

About 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine

1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (PubChem CID 80728998) has the molecular formula C16H28N2S and a molecular weight of 280.48 g/mol. Its IUPAC name is 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
PubChem CID80728998
Molecular FormulaC16H28N2S
Molecular Weight280.48 g/mol
Exact Mass280.20
IUPAC Name1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine
SMILESCNCc1cc(CN2CCCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C16H28N2S/c1-13-14(10-15(19-13)11-17-4)12-18-8-5-6-16(2,3)7-9-18/h10,17H,5-9,11-12H2,1-4H3
InChIKeyUTPFJPMUJWBTQZ-UHFFFAOYSA-N
XLogP3.79
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.48
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-methyl-1-[5-methyl-4-[[4-(trifluoromethyl)piperidin-1-yl]methyl]thiophen-2-yl]methanamine
CID 80728999
N-methyl-1-[5-methyl-4-[(4-propylpiperidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80727670
N-methyl-1-[5-methyl-4-[(3-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80728289
N-methyl-1-[5-methyl-4-[(4-methylsulfonylpiperazin-1-yl)methyl]thiophen-2-yl]methanamine
CID 80728900
N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 80727922
N-[[4-(azocan-1-ylmethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 80719506
[4-[(3,3-dimethylpyrrolidin-1-yl)methyl]-5-methylthiophen-2-yl]methanamine
CID 80729947
1-[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]-N-methylmethanamine
CID 80729300
1-[5-[(4,4-dimethylpiperidin-1-yl)methyl]-2-methylfuran-3-yl]-N-methylmethanamine
CID 62930821
N-methyl-1-[5-methyl-4-[(3,4,5-trimethylpyrazol-1-yl)methyl]thiophen-2-yl]methanamine
CID 80729412
N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728262
1-[(5-bromothiophen-2-yl)methyl]-4,4-dimethylazepane
CID 65282791

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The IUPAC name of 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine (CID 80728998) is 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The canonical SMILES for 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is CNCc1cc(CN2CCCC(C)(C)CC2)c(C)s1.
What is the InChIKey of 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
The InChIKey is UTPFJPMUJWBTQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2S/c1-13-14(10-15(19-13)11-17-4)12-18-8-5-6-16(2,3)7-9-18/h10,17H,5-9,11-12H2,1-4H3.
What are the key properties of 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine?
1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine has a molecular weight of 280.48 g/mol, XLogP of 3.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(4,4-dimethylazepan-1-yl)methyl]-5-methylthiophen-2-yl]-N-methylmethanamine is sourced from PubChem (CID 80728998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).