2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine

C13H23N3S — CID 62833124

IUPAC2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESCN(CCN1CCCNCC1)Cc1cccs1
InChIInChI=1S/C13H23N3S/c1-15(12-13-4-2-11-17-13)9-10-16-7-3-5-14-6-8-16/h2,4,11,14H,3,5-10,12H2,1H3
InChIKeyYXWAVCVVVZFMGR-UHFFFAOYSA-N
MW253.41 g/mol
LogP1.48
Rot. Bonds5

About 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine

2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine (PubChem CID 62833124) has the molecular formula C13H23N3S and a molecular weight of 253.41 g/mol. Its IUPAC name is 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine.

Molecular Properties

Compound Name2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
PubChem CID62833124
Molecular FormulaC13H23N3S
Molecular Weight253.41 g/mol
Exact Mass253.16
IUPAC Name2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine
SMILESCN(CCN1CCCNCC1)Cc1cccs1
InChIInChI=1S/C13H23N3S/c1-15(12-13-4-2-11-17-13)9-10-16-7-3-5-14-6-8-16/h2,4,11,14H,3,5-10,12H2,1H3
InChIKeyYXWAVCVVVZFMGR-UHFFFAOYSA-N
XLogP1.48
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.41
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylphenyl)methyl]ethanamine
CID 62833835
2-(1,4-diazepan-1-yl)-N-methyl-N-[(2-methylfuran-3-yl)methyl]ethanamine
CID 55121020
1-[methyl(thiophen-2-ylmethyl)amino]-3-piperazin-1-ylpropan-2-ol
CID 65448493
1-(1,4-diazepan-1-yl)-2-[methyl(2-thiophen-2-ylethyl)amino]ethanone
CID 79476598
N-methyl-2-piperazin-1-yl-N-(thiophen-3-ylmethyl)ethanamine
CID 60850565
N-methyl-N-[(3-methylphenyl)methyl]-2-piperazin-1-ylethanamine
CID 55137660
1-(thiophen-2-ylmethyl)piperazine
CID 566208
N-methyl-N-(2-piperazin-1-ylethyl)-1-thiophen-2-ylpropan-1-amine
CID 63265653
N-methyl-3-piperidin-4-yl-N-(thiophen-2-ylmethyl)propan-1-amine
CID 62210978
N-ethyl-2-piperazin-1-yl-N-(thiophen-2-ylmethyl)acetamide
CID 60939844
N-methyl-3-piperazin-1-yl-N-thiophen-2-ylpropanamide
CID 115171742
N-methyl-2-piperazin-1-yl-N-[[4-(trifluoromethyl)phenyl]methyl]ethanamine
CID 63267585

Frequently Asked Questions

What is the IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine?
The IUPAC name of 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine (CID 62833124) is 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine.
What is the SMILES notation for 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine?
The canonical SMILES for 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine is CN(CCN1CCCNCC1)Cc1cccs1.
What is the InChIKey of 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine?
The InChIKey is YXWAVCVVVZFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23N3S/c1-15(12-13-4-2-11-17-13)9-10-16-7-3-5-14-6-8-16/h2,4,11,14H,3,5-10,12H2,1H3.
What are the key properties of 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine?
2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine has a molecular weight of 253.41 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,4-diazepan-1-yl)-N-methyl-N-(thiophen-2-ylmethyl)ethanamine is sourced from PubChem (CID 62833124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).