N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine

C18H28N2 — CID 115560709

IUPACN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CC3CCCC3C2)c(C)c1
InChIInChI=1S/C18H28N2/c1-3-9-19-11-15-7-8-18(14(2)10-15)20-12-16-5-4-6-17(16)13-20/h7-8,10,16-17,19H,3-6,9,11-13H2,1-2H3
InChIKeyUXLNMYXLGGSCMB-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.73
Rot. Bonds5

About N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine

N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine (PubChem CID 115560709) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
PubChem CID115560709
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(N2CC3CCCC3C2)c(C)c1
InChIInChI=1S/C18H28N2/c1-3-9-19-11-15-7-8-18(14(2)10-15)20-12-16-5-4-6-17(16)13-20/h7-8,10,16-17,19H,3-6,9,11-13H2,1-2H3
InChIKeyUXLNMYXLGGSCMB-UHFFFAOYSA-N
XLogP3.73
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine (CID 115560709) is N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine is CCCNCc1ccc(N2CC3CCCC3C2)c(C)c1.
What is the InChIKey of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine?
The InChIKey is UXLNMYXLGGSCMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-3-9-19-11-15-7-8-18(14(2)10-15)20-12-16-5-4-6-17(16)13-20/h7-8,10,16-17,19H,3-6,9,11-13H2,1-2H3.
What are the key properties of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine?
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 115560709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).