N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine

C18H34N2O — CID 62259362

IUPACN-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCOC3CCCCC32)CCCC1
InChIInChI=1S/C18H34N2O/c1-2-11-19-14-18(9-5-6-10-18)15-20-12-13-21-17-8-4-3-7-16(17)20/h16-17,19H,2-15H2,1H3
InChIKeyBHGMNCGUEWKORK-UHFFFAOYSA-N
MW294.48 g/mol
LogP3.19
Rot. Bonds6

About N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine

N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine (PubChem CID 62259362) has the molecular formula C18H34N2O and a molecular weight of 294.48 g/mol. Its IUPAC name is N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
PubChem CID62259362
Molecular FormulaC18H34N2O
Molecular Weight294.48 g/mol
Exact Mass294.27
IUPAC NameN-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1(CN2CCOC3CCCCC32)CCCC1
InChIInChI=1S/C18H34N2O/c1-2-11-19-14-18(9-5-6-10-18)15-20-12-13-21-17-8-4-3-7-16(17)20/h16-17,19H,2-15H2,1H3
InChIKeyBHGMNCGUEWKORK-UHFFFAOYSA-N
XLogP3.19
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.48
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine (CID 62259362) is N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine is CCCNCC1(CN2CCOC3CCCCC32)CCCC1.
What is the InChIKey of N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine?
The InChIKey is BHGMNCGUEWKORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N2O/c1-2-11-19-14-18(9-5-6-10-18)15-20-12-13-21-17-8-4-3-7-16(17)20/h16-17,19H,2-15H2,1H3.
What are the key properties of N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine?
N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine has a molecular weight of 294.48 g/mol, XLogP of 3.19, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazin-4-ylmethyl)cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 62259362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).