2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

C16H26N2O2 — CID 82248813

IUPAC2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)OCCCC2(CN)CCN(C)C
InChIInChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyXSRGBEKJAILNHX-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.02
Rot. Bonds5

About 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine

2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (PubChem CID 82248813) has the molecular formula C16H26N2O2 and a molecular weight of 278.40 g/mol. Its IUPAC name is 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.

Molecular Properties

Compound Name2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
PubChem CID82248813
Molecular FormulaC16H26N2O2
Molecular Weight278.40 g/mol
Exact Mass278.20
IUPAC Name2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine
SMILESCOc1ccc2c(c1)OCCCC2(CN)CCN(C)C
InChIInChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3
InChIKeyXSRGBEKJAILNHX-UHFFFAOYSA-N
XLogP2.02
TPSA47.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The IUPAC name of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine (CID 82248813) is 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine.
What is the SMILES notation for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The canonical SMILES for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is COc1ccc2c(c1)OCCCC2(CN)CCN(C)C.
What is the InChIKey of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
The InChIKey is XSRGBEKJAILNHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2O2/c1-18(2)9-8-16(12-17)7-4-10-20-15-11-13(19-3)5-6-14(15)16/h5-6,11H,4,7-10,12,17H2,1-3H3.
What are the key properties of 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine?
2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine has a molecular weight of 278.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(aminomethyl)-8-methoxy-3,4-dihydro-2H-1-benzoxepin-5-yl]-N,N-dimethylethanamine is sourced from PubChem (CID 82248813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).