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

C18H28N2 — CID 115562146

IUPACN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CC3CCCC3C2)cc1
InChIInChI=1S/C18H28N2/c1-2-10-19-11-15-6-8-16(9-7-15)12-20-13-17-4-3-5-18(17)14-20/h6-9,17-19H,2-5,10-14H2,1H3
InChIKeyQSDNDTZKULRWHB-UHFFFAOYSA-N
MW272.44 g/mol
LogP3.42
Rot. Bonds6

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

N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine (PubChem CID 115562146) 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-ylmethyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine
PubChem CID115562146
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-ylmethyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(CN2CC3CCCC3C2)cc1
InChIInChI=1S/C18H28N2/c1-2-10-19-11-15-6-8-16(9-7-15)12-20-13-17-4-3-5-18(17)14-20/h6-9,17-19H,2-5,10-14H2,1H3
InChIKeyQSDNDTZKULRWHB-UHFFFAOYSA-N
XLogP3.42
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine with MolForge

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Related Compounds

N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 55069752
N-[[4-[(4-methoxypiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 62420584
N-[[4-[[3-(methoxymethyl)pyrrolidin-1-yl]methyl]phenyl]methyl]propan-1-amine
CID 64583399
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-3-methylphenyl]methyl]propan-1-amine
CID 115560709
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]-N-ethylpropan-1-amine
CID 105348050
2-[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]acetohydrazide
CID 105352050
N-[2-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105347945
N-[[4-[(4-ethyl-4-methylpiperidin-1-yl)methyl]phenyl]methyl]propan-1-amine
CID 63492791
N-[[3-(8-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)phenyl]methyl]propan-1-amine
CID 66370234
3-[(4-ethylphenyl)methyl]-3-azabicyclo[3.1.0]hexane
CID 91139311
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine (CID 115562146) is N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(CN2CC3CCCC3C2)cc1.
What is the InChIKey of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine?
The InChIKey is QSDNDTZKULRWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-2-10-19-11-15-6-8-16(9-7-15)12-20-13-17-4-3-5-18(17)14-20/h6-9,17-19H,2-5,10-14H2,1H3.
What are the key properties of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine?
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylmethyl)phenyl]methyl]propan-1-amine has a molecular weight of 272.44 g/mol, XLogP of 3.42, 6 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-ylmethyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 115562146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).