4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine

C12H21NO — CID 177320186

IUPAC4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine
SMILESCC1=CCCC(C)=C(CCCCN)O1
InChIInChI=1S/C12H21NO/c1-10-6-5-7-11(2)14-12(10)8-3-4-9-13/h7H,3-6,8-9,13H2,1-2H3
InChIKeyVQDICYOPCZGSJO-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.10
Rot. Bonds4

About 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine

4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine (PubChem CID 177320186) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine.

Molecular Properties

Compound Name4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine
PubChem CID177320186
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine
SMILESCC1=CCCC(C)=C(CCCCN)O1
InChIInChI=1S/C12H21NO/c1-10-6-5-7-11(2)14-12(10)8-3-4-9-13/h7H,3-6,8-9,13H2,1-2H3
InChIKeyVQDICYOPCZGSJO-UHFFFAOYSA-N
XLogP3.10
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.10
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-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine?
The IUPAC name of 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine (CID 177320186) is 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine.
What is the SMILES notation for 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine?
The canonical SMILES for 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine is CC1=CCCC(C)=C(CCCCN)O1.
What is the InChIKey of 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine?
The InChIKey is VQDICYOPCZGSJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO/c1-10-6-5-7-11(2)14-12(10)8-3-4-9-13/h7H,3-6,8-9,13H2,1-2H3.
What are the key properties of 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine?
4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine has a molecular weight of 195.31 g/mol, XLogP of 3.10, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,7-dimethyl-4,5-dihydrooxepin-2-yl)butan-1-amine is sourced from PubChem (CID 177320186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).