N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine

C17H31NO — CID 103277911

IUPACN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1C1CC(C)=CC(C)C1
InChIInChI=1S/C17H31NO/c1-4-7-18-12-15-6-5-8-19-17(15)16-10-13(2)9-14(3)11-16/h9,13,15-18H,4-8,10-12H2,1-3H3
InChIKeyNGSVYEMOQXRMQY-UHFFFAOYSA-N
MW265.44 g/mol
LogP3.77
Rot. Bonds5

About N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine

N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine (PubChem CID 103277911) has the molecular formula C17H31NO and a molecular weight of 265.44 g/mol. Its IUPAC name is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine
PubChem CID103277911
Molecular FormulaC17H31NO
Molecular Weight265.44 g/mol
Exact Mass265.24
IUPAC NameN-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine
SMILESCCCNCC1CCCOC1C1CC(C)=CC(C)C1
InChIInChI=1S/C17H31NO/c1-4-7-18-12-15-6-5-8-19-17(15)16-10-13(2)9-14(3)11-16/h9,13,15-18H,4-8,10-12H2,1-3H3
InChIKeyNGSVYEMOQXRMQY-UHFFFAOYSA-N
XLogP3.77
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.44
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine (CID 103277911) is N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine is CCCNCC1CCCOC1C1CC(C)=CC(C)C1.
What is the InChIKey of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine?
The InChIKey is NGSVYEMOQXRMQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO/c1-4-7-18-12-15-6-5-8-19-17(15)16-10-13(2)9-14(3)11-16/h9,13,15-18H,4-8,10-12H2,1-3H3.
What are the key properties of N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine?
N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine has a molecular weight of 265.44 g/mol, XLogP of 3.77, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3,5-dimethylcyclohex-3-en-1-yl)oxan-3-yl]methyl]propan-1-amine is sourced from PubChem (CID 103277911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).