1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine

C18H29NO2 — CID 104659085

IUPAC1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOCCOc1ccccc1C1(N)CCCC(C)(C)CC1
InChIInChI=1S/C18H29NO2/c1-17(2)9-6-10-18(19,12-11-17)15-7-4-5-8-16(15)21-14-13-20-3/h4-5,7-8H,6,9-14,19H2,1-3H3
InChIKeyWHDOIVVNCLKOLN-UHFFFAOYSA-N
MW291.44 g/mol
LogP3.86
Rot. Bonds5

About 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine

1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine (PubChem CID 104659085) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine
PubChem CID104659085
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine
SMILESCOCCOc1ccccc1C1(N)CCCC(C)(C)CC1
InChIInChI=1S/C18H29NO2/c1-17(2)9-6-10-18(19,12-11-17)15-7-4-5-8-16(15)21-14-13-20-3/h4-5,7-8H,6,9-14,19H2,1-3H3
InChIKeyWHDOIVVNCLKOLN-UHFFFAOYSA-N
XLogP3.86
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 53.86
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 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine?
The IUPAC name of 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine (CID 104659085) is 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine?
The canonical SMILES for 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine is COCCOc1ccccc1C1(N)CCCC(C)(C)CC1.
What is the InChIKey of 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine?
The InChIKey is WHDOIVVNCLKOLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-17(2)9-6-10-18(19,12-11-17)15-7-4-5-8-16(15)21-14-13-20-3/h4-5,7-8H,6,9-14,19H2,1-3H3.
What are the key properties of 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine?
1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine has a molecular weight of 291.44 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)phenyl]-4,4-dimethylcycloheptan-1-amine is sourced from PubChem (CID 104659085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).