4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine

C20H30N2O — CID 121400093

IUPAC4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCN1C2=CC=CCC2OC2=C1C=CCC2
InChIInChI=1S/C20H30N2O/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-7,11-12,19H,3-4,8-10,13-16H2,1-2H3
InChIKeyPTEFTMHRPQJYFF-UHFFFAOYSA-N
MW314.47 g/mol
LogP4.21
Rot. Bonds7

About 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine

4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine (PubChem CID 121400093) has the molecular formula C20H30N2O and a molecular weight of 314.47 g/mol. Its IUPAC name is 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine.

Molecular Properties

Compound Name4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine
PubChem CID121400093
Molecular FormulaC20H30N2O
Molecular Weight314.47 g/mol
Exact Mass314.24
IUPAC Name4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine
SMILESCCN(CC)CCCCN1C2=CC=CCC2OC2=C1C=CCC2
InChIInChI=1S/C20H30N2O/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-7,11-12,19H,3-4,8-10,13-16H2,1-2H3
InChIKeyPTEFTMHRPQJYFF-UHFFFAOYSA-N
XLogP4.21
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
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 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine?
The IUPAC name of 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine (CID 121400093) is 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine.
What is the SMILES notation for 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine?
The canonical SMILES for 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine is CCN(CC)CCCCN1C2=CC=CCC2OC2=C1C=CCC2.
What is the InChIKey of 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine?
The InChIKey is PTEFTMHRPQJYFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O/c1-3-21(4-2)15-9-10-16-22-17-11-5-7-13-19(17)23-20-14-8-6-12-18(20)22/h5-7,11-12,19H,3-4,8-10,13-16H2,1-2H3.
What are the key properties of 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine?
4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine has a molecular weight of 314.47 g/mol, XLogP of 4.21, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5a,6-tetrahydrophenoxazin-10-yl)-N,N-diethylbutan-1-amine is sourced from PubChem (CID 121400093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).