3-(3-phenoxypropyl)cyclohept-2-en-1-amine

C16H23NO — CID 107383088

IUPAC3-(3-phenoxypropyl)cyclohept-2-en-1-amine
SMILESNC1C=C(CCCOc2ccccc2)CCCC1
InChIInChI=1S/C16H23NO/c17-15-9-5-4-7-14(13-15)8-6-12-18-16-10-2-1-3-11-16/h1-3,10-11,13,15H,4-9,12,17H2
InChIKeyVRQVZIFLHPSMHO-UHFFFAOYSA-N
MW245.37 g/mol
LogP3.67
Rot. Bonds5

About 3-(3-phenoxypropyl)cyclohept-2-en-1-amine

3-(3-phenoxypropyl)cyclohept-2-en-1-amine (PubChem CID 107383088) has the molecular formula C16H23NO and a molecular weight of 245.37 g/mol. Its IUPAC name is 3-(3-phenoxypropyl)cyclohept-2-en-1-amine.

Molecular Properties

Compound Name3-(3-phenoxypropyl)cyclohept-2-en-1-amine
PubChem CID107383088
Molecular FormulaC16H23NO
Molecular Weight245.37 g/mol
Exact Mass245.18
IUPAC Name3-(3-phenoxypropyl)cyclohept-2-en-1-amine
SMILESNC1C=C(CCCOc2ccccc2)CCCC1
InChIInChI=1S/C16H23NO/c17-15-9-5-4-7-14(13-15)8-6-12-18-16-10-2-1-3-11-16/h1-3,10-11,13,15H,4-9,12,17H2
InChIKeyVRQVZIFLHPSMHO-UHFFFAOYSA-N
XLogP3.67
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.37
LogP ≤ 53.67
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 3-(3-phenoxypropyl)cyclohept-2-en-1-amine?
The IUPAC name of 3-(3-phenoxypropyl)cyclohept-2-en-1-amine (CID 107383088) is 3-(3-phenoxypropyl)cyclohept-2-en-1-amine.
What is the SMILES notation for 3-(3-phenoxypropyl)cyclohept-2-en-1-amine?
The canonical SMILES for 3-(3-phenoxypropyl)cyclohept-2-en-1-amine is NC1C=C(CCCOc2ccccc2)CCCC1.
What is the InChIKey of 3-(3-phenoxypropyl)cyclohept-2-en-1-amine?
The InChIKey is VRQVZIFLHPSMHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO/c17-15-9-5-4-7-14(13-15)8-6-12-18-16-10-2-1-3-11-16/h1-3,10-11,13,15H,4-9,12,17H2.
What are the key properties of 3-(3-phenoxypropyl)cyclohept-2-en-1-amine?
3-(3-phenoxypropyl)cyclohept-2-en-1-amine has a molecular weight of 245.37 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-phenoxypropyl)cyclohept-2-en-1-amine is sourced from PubChem (CID 107383088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).