3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen

C12H25NO — CID 142412521

IUPAC3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen
SMILESCC.NCOCCCC1=CCCC=C1.[H][H]
InChIInChI=1S/C10H17NO.C2H6.H2/c11-9-12-8-4-7-10-5-2-1-3-6-10;1-2;/h2,5-6H,1,3-4,7-9,11H2;1-2H3;1H
InChIKeyGQDPROUFNXKDPN-UHFFFAOYSA-N
MW199.34 g/mol
LogP3.25
Rot. Bonds5

About 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen

3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen (PubChem CID 142412521) has the molecular formula C12H25NO and a molecular weight of 199.34 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen
PubChem CID142412521
Molecular FormulaC12H25NO
Molecular Weight199.34 g/mol
Exact Mass199.19
IUPAC Name3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen
SMILESCC.NCOCCCC1=CCCC=C1.[H][H]
InChIInChI=1S/C10H17NO.C2H6.H2/c11-9-12-8-4-7-10-5-2-1-3-6-10;1-2;/h2,5-6H,1,3-4,7-9,11H2;1-2H3;1H
InChIKeyGQDPROUFNXKDPN-UHFFFAOYSA-N
XLogP3.25
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.34
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen?
The IUPAC name of 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen (CID 142412521) is 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen is CC.NCOCCCC1=CCCC=C1.[H][H].
What is the InChIKey of 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen?
The InChIKey is GQDPROUFNXKDPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO.C2H6.H2/c11-9-12-8-4-7-10-5-2-1-3-6-10;1-2;/h2,5-6H,1,3-4,7-9,11H2;1-2H3;1H.
What are the key properties of 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen?
3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen has a molecular weight of 199.34 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-ylpropoxymethanamine;ethane;molecular hydrogen is sourced from PubChem (CID 142412521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).