N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine

C17H28N2O — CID 63193087

IUPACN-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
SMILESCC(CCNC(C)(C)C)N1CCOc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-14(9-10-18-17(2,3)4)19-11-12-20-16-8-6-5-7-15(16)13-19/h5-8,14,18H,9-13H2,1-4H3
InChIKeyRSMKHDDXVPPQFH-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds4

About N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine

N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine (PubChem CID 63193087) has the molecular formula C17H28N2O and a molecular weight of 276.42 g/mol. Its IUPAC name is N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine.

Molecular Properties

Compound NameN-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
PubChem CID63193087
Molecular FormulaC17H28N2O
Molecular Weight276.42 g/mol
Exact Mass276.22
IUPAC NameN-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine
SMILESCC(CCNC(C)(C)C)N1CCOc2ccccc2C1
InChIInChI=1S/C17H28N2O/c1-14(9-10-18-17(2,3)4)19-11-12-20-16-8-6-5-7-15(16)13-19/h5-8,14,18H,9-13H2,1-4H3
InChIKeyRSMKHDDXVPPQFH-UHFFFAOYSA-N
XLogP3.05
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine?
The IUPAC name of N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine (CID 63193087) is N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine.
What is the SMILES notation for N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine?
The canonical SMILES for N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine is CC(CCNC(C)(C)C)N1CCOc2ccccc2C1.
What is the InChIKey of N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine?
The InChIKey is RSMKHDDXVPPQFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O/c1-14(9-10-18-17(2,3)4)19-11-12-20-16-8-6-5-7-15(16)13-19/h5-8,14,18H,9-13H2,1-4H3.
What are the key properties of N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine?
N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine has a molecular weight of 276.42 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)butan-1-amine is sourced from PubChem (CID 63193087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).