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

C17H26N2 — CID 115560663

IUPACN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CC3CCCC3C2)cc1C
InChIInChI=1S/C17H26N2/c1-3-18-10-14-7-8-17(9-13(14)2)19-11-15-5-4-6-16(15)12-19/h7-9,15-16,18H,3-6,10-12H2,1-2H3
InChIKeyIPSJFUXOHFJTQM-UHFFFAOYSA-N
MW258.41 g/mol
LogP3.34
Rot. Bonds4

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

N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine (PubChem CID 115560663) has the molecular formula C17H26N2 and a molecular weight of 258.41 g/mol. Its IUPAC name is N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
PubChem CID115560663
Molecular FormulaC17H26N2
Molecular Weight258.41 g/mol
Exact Mass258.21
IUPAC NameN-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine
SMILESCCNCc1ccc(N2CC3CCCC3C2)cc1C
InChIInChI=1S/C17H26N2/c1-3-18-10-14-7-8-17(9-13(14)2)19-11-15-5-4-6-16(15)12-19/h7-9,15-16,18H,3-6,10-12H2,1-2H3
InChIKeyIPSJFUXOHFJTQM-UHFFFAOYSA-N
XLogP3.34
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.41
LogP ≤ 53.34
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': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

1-[1-[4-(ethylaminomethyl)-3-methylphenyl]pyrrolidin-3-yl]ethanol
CID 112626665
N-[[4-(8-azaspiro[4.5]decan-8-yl)-2-methylphenyl]methyl]ethanamine
CID 63158568
1-[3-methyl-4-(methylaminomethyl)phenyl]pyrrolidine-3,4-diol
CID 106670433
2-[4-[4-(ethylaminomethyl)-3-methylphenyl]piperazin-1-yl]ethanol
CID 62135193
4-[4-(ethylaminomethyl)-3-methylphenyl]-1-methyl-1,4-diazepan-2-one
CID 102889685
4-[4-(ethylaminomethyl)-3-methylphenyl]-1,4-diazepan-2-one
CID 65366483
N-[[4-(azocan-1-yl)-2-methylphenyl]methyl]propan-1-amine
CID 62134161
N-[[2-methyl-4-(4-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 62135677
1-[3-methyl-4-[(2-methylpropylamino)methyl]phenyl]piperidin-4-ol
CID 63059803
N-[[2-methyl-4-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)phenyl]methyl]propan-2-amine
CID 66370743
N-[[2-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-5-chloro-4-pyridinyl]methyl]ethanamine
CID 114926849
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine?
The IUPAC name of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine (CID 115560663) is N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine is CCNCc1ccc(N2CC3CCCC3C2)cc1C.
What is the InChIKey of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine?
The InChIKey is IPSJFUXOHFJTQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2/c1-3-18-10-14-7-8-17(9-13(14)2)19-11-15-5-4-6-16(15)12-19/h7-9,15-16,18H,3-6,10-12H2,1-2H3.
What are the key properties of N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine?
N-[[4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-methylphenyl]methyl]ethanamine has a molecular weight of 258.41 g/mol, XLogP of 3.34, 4 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)-2-methylphenyl]methyl]ethanamine is sourced from PubChem (CID 115560663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).