N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

C16H29N3S — CID 80728262

IUPACN-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCCN(C)CC2)c(C)s1
InChIInChI=1S/C16H29N3S/c1-4-6-17-12-16-11-15(14(2)20-16)13-19-8-5-7-18(3)9-10-19/h11,17H,4-10,12-13H2,1-3H3
InChIKeyBPIITBHGGIQHQU-UHFFFAOYSA-N
MW295.50 g/mol
LogP2.69
Rot. Bonds6

About N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine

N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (PubChem CID 80728262) has the molecular formula C16H29N3S and a molecular weight of 295.50 g/mol. Its IUPAC name is N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
PubChem CID80728262
Molecular FormulaC16H29N3S
Molecular Weight295.50 g/mol
Exact Mass295.21
IUPAC NameN-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCCN(C)CC2)c(C)s1
InChIInChI=1S/C16H29N3S/c1-4-6-17-12-16-11-15(14(2)20-16)13-19-8-5-7-18(3)9-10-19/h11,17H,4-10,12-13H2,1-3H3
InChIKeyBPIITBHGGIQHQU-UHFFFAOYSA-N
XLogP2.69
TPSA18.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.50
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[5-methyl-4-[(4-propan-2-ylpiperidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 103503337
N-[[5-methyl-4-(pyrrolidin-1-ylmethyl)thiophen-2-yl]methyl]ethanamine
CID 80727922
N,N-dimethyl-1-[[2-methyl-5-(propylaminomethyl)thiophen-3-yl]methyl]piperidin-4-amine
CID 80720708
N-[[5-methyl-4-(2-piperidin-1-ylethoxymethyl)thiophen-2-yl]methyl]propan-1-amine
CID 80719848
N-[[5-methyl-4-[(2-methylpyrrolidin-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80727521
N-[[4-[(3-methoxypyrrolidin-1-yl)methyl]-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 103539771
N-[[5-methyl-4-[(1-methylpiperidin-4-yl)oxymethyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728754
N-[[4-(azocan-1-ylmethyl)-5-methylthiophen-2-yl]methyl]-2-methylpropan-1-amine
CID 80719506
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
CID 80721378
N-[[3-[(4-methyl-1,4-diazepan-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62419784
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-(4-methylpiperazin-1-yl)ethanamine
CID 82889893
N-[[5-methyl-4-[(3-methylthiomorpholin-4-yl)methyl]thiophen-2-yl]methyl]propan-1-amine
CID 80728816

Frequently Asked Questions

What is the IUPAC name of N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine (CID 80728262) is N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(CN2CCCN(C)CC2)c(C)s1.
What is the InChIKey of N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
The InChIKey is BPIITBHGGIQHQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3S/c1-4-6-17-12-16-11-15(14(2)20-16)13-19-8-5-7-18(3)9-10-19/h11,17H,4-10,12-13H2,1-3H3.
What are the key properties of N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine?
N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine has a molecular weight of 295.50 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-methyl-4-[(4-methyl-1,4-diazepan-1-yl)methyl]thiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80728262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).