2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine

C17H26N2O — CID 65282637

IUPAC2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)CCCN(CC2CNc3ccccc3O2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)8-5-10-19(11-9-17)13-14-12-18-15-6-3-4-7-16(15)20-14/h3-4,6-7,14,18H,5,8-13H2,1-2H3
InChIKeyWDIDTCQZFAIPPW-UHFFFAOYSA-N
MW274.41 g/mol
LogP3.37
Rot. Bonds2

About 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine

2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 65282637) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID65282637
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine
SMILESCC1(C)CCCN(CC2CNc3ccccc3O2)CC1
InChIInChI=1S/C17H26N2O/c1-17(2)8-5-10-19(11-9-17)13-14-12-18-15-6-3-4-7-16(15)20-14/h3-4,6-7,14,18H,5,8-13H2,1-2H3
InChIKeyWDIDTCQZFAIPPW-UHFFFAOYSA-N
XLogP3.37
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine (CID 65282637) is 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine is CC1(C)CCCN(CC2CNc3ccccc3O2)CC1.
What is the InChIKey of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is WDIDTCQZFAIPPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c1-17(2)8-5-10-19(11-9-17)13-14-12-18-15-6-3-4-7-16(15)20-14/h3-4,6-7,14,18H,5,8-13H2,1-2H3.
What are the key properties of 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine?
2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 274.41 g/mol, XLogP of 3.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-dimethylazepan-1-yl)methyl]-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 65282637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).