3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine

C25H40N2O — CID 144749127

IUPAC3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine
SMILESCCc1ccc(C(N)=O)cc1[C@@]12CCCCC1[C@@H](C)CCC2.C[C@@H](N)C1CC1
InChIInChI=1S/C20H29NO.C5H11N/c1-3-15-9-10-16(19(21)22)13-18(15)20-11-5-4-8-17(20)14(2)7-6-12-20;1-4(6)5-2-3-5/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H2,21,22);4-5H,2-3,6H2,1H3/t14-,17?,20+;4-/m01/s1
InChIKeyQATYDAZIXSDTCH-PAUPCARNSA-N
MW384.61 g/mol
LogP5.34
Rot. Bonds4

About 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine

3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine (PubChem CID 144749127) has the molecular formula C25H40N2O and a molecular weight of 384.61 g/mol. Its IUPAC name is 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine.

Molecular Properties

Compound Name3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine
PubChem CID144749127
Molecular FormulaC25H40N2O
Molecular Weight384.61 g/mol
Exact Mass384.31
IUPAC Name3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine
SMILESCCc1ccc(C(N)=O)cc1[C@@]12CCCCC1[C@@H](C)CCC2.C[C@@H](N)C1CC1
InChIInChI=1S/C20H29NO.C5H11N/c1-3-15-9-10-16(19(21)22)13-18(15)20-11-5-4-8-17(20)14(2)7-6-12-20;1-4(6)5-2-3-5/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H2,21,22);4-5H,2-3,6H2,1H3/t14-,17?,20+;4-/m01/s1
InChIKeyQATYDAZIXSDTCH-PAUPCARNSA-N
XLogP5.34
TPSA69.11 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.61
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine?
The IUPAC name of 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine (CID 144749127) is 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine.
What is the SMILES notation for 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine?
The canonical SMILES for 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine is CCc1ccc(C(N)=O)cc1[C@@]12CCCCC1[C@@H](C)CCC2.C[C@@H](N)C1CC1.
What is the InChIKey of 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine?
The InChIKey is QATYDAZIXSDTCH-PAUPCARNSA-N. The full InChI is InChI=1S/C20H29NO.C5H11N/c1-3-15-9-10-16(19(21)22)13-18(15)20-11-5-4-8-17(20)14(2)7-6-12-20;1-4(6)5-2-3-5/h9-10,13-14,17H,3-8,11-12H2,1-2H3,(H2,21,22);4-5H,2-3,6H2,1H3/t14-,17?,20+;4-/m01/s1.
What are the key properties of 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine?
3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine has a molecular weight of 384.61 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,4aR)-1-methyl-2,3,4,5,6,7,8,8a-octahydro-1H-naphthalen-4a-yl]-4-ethylbenzamide;(1R)-1-cyclopropylethanamine is sourced from PubChem (CID 144749127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).