N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine

C18H30N2S — CID 80721378

IUPACN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCCC3CCCC32)c(C)s1
InChIInChI=1S/C18H30N2S/c1-3-9-19-12-17-11-16(14(2)21-17)13-20-10-5-7-15-6-4-8-18(15)20/h11,15,18-19H,3-10,12-13H2,1-2H3
InChIKeyRGPHVZXRFHUGOU-UHFFFAOYSA-N
MW306.52 g/mol
LogP4.32
Rot. Bonds6

About N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine

N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine (PubChem CID 80721378) has the molecular formula C18H30N2S and a molecular weight of 306.52 g/mol. Its IUPAC name is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
PubChem CID80721378
Molecular FormulaC18H30N2S
Molecular Weight306.52 g/mol
Exact Mass306.21
IUPAC NameN-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine
SMILESCCCNCc1cc(CN2CCCC3CCCC32)c(C)s1
InChIInChI=1S/C18H30N2S/c1-3-9-19-12-17-11-16(14(2)21-17)13-20-10-5-7-15-6-4-8-18(15)20/h11,15,18-19H,3-10,12-13H2,1-2H3
InChIKeyRGPHVZXRFHUGOU-UHFFFAOYSA-N
XLogP4.32
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The IUPAC name of 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) is N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine is CCCNCc1cc(CN2CCCC3CCCC32)c(C)s1.
What is the InChIKey of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
The InChIKey is RGPHVZXRFHUGOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2S/c1-3-9-19-12-17-11-16(14(2)21-17)13-20-10-5-7-15-6-4-8-18(15)20/h11,15,18-19H,3-10,12-13H2,1-2H3.
What are the key properties of N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine?
N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine has a molecular weight of 306.52 g/mol, XLogP of 4.32, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-ylmethyl)-5-methylthiophen-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 80721378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).