4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine

C15H25NO — CID 166840801

IUPAC4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
SMILESCOCC1=CC=C(CCCCN)C=CC1(C)C
InChIInChI=1S/C15H25NO/c1-15(2)10-9-13(6-4-5-11-16)7-8-14(15)12-17-3/h7-10H,4-6,11-12,16H2,1-3H3
InChIKeyRZRFVRJVZREVRX-UHFFFAOYSA-N
MW235.37 g/mol
LogP3.21
Rot. Bonds6

About 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine

4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine (PubChem CID 166840801) has the molecular formula C15H25NO and a molecular weight of 235.37 g/mol. Its IUPAC name is 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine.

Molecular Properties

Compound Name4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
PubChem CID166840801
Molecular FormulaC15H25NO
Molecular Weight235.37 g/mol
Exact Mass235.19
IUPAC Name4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine
SMILESCOCC1=CC=C(CCCCN)C=CC1(C)C
InChIInChI=1S/C15H25NO/c1-15(2)10-9-13(6-4-5-11-16)7-8-14(15)12-17-3/h7-10H,4-6,11-12,16H2,1-3H3
InChIKeyRZRFVRJVZREVRX-UHFFFAOYSA-N
XLogP3.21
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.37
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The IUPAC name of 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine (CID 166840801) is 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine.
What is the SMILES notation for 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The canonical SMILES for 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine is COCC1=CC=C(CCCCN)C=CC1(C)C.
What is the InChIKey of 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
The InChIKey is RZRFVRJVZREVRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO/c1-15(2)10-9-13(6-4-5-11-16)7-8-14(15)12-17-3/h7-10H,4-6,11-12,16H2,1-3H3.
What are the key properties of 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine?
4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine has a molecular weight of 235.37 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(methoxymethyl)-5,5-dimethylcyclohepta-1,3,6-trien-1-yl]butan-1-amine is sourced from PubChem (CID 166840801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).