[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine

C17H26N2O — CID 63152906

IUPAC[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine
SMILESNCC1(CN2CCCc3ccccc3C2)CCOCC1
InChIInChI=1S/C17H26N2O/c18-13-17(7-10-20-11-8-17)14-19-9-3-6-15-4-1-2-5-16(15)12-19/h1-2,4-5H,3,6-14,18H2
InChIKeyYYQQRKAVEIISCT-UHFFFAOYSA-N
MW274.41 g/mol
LogP2.19
Rot. Bonds3

About [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine

[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine (PubChem CID 63152906) has the molecular formula C17H26N2O and a molecular weight of 274.41 g/mol. Its IUPAC name is [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine.

Molecular Properties

Compound Name[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine
PubChem CID63152906
Molecular FormulaC17H26N2O
Molecular Weight274.41 g/mol
Exact Mass274.20
IUPAC Name[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine
SMILESNCC1(CN2CCCc3ccccc3C2)CCOCC1
InChIInChI=1S/C17H26N2O/c18-13-17(7-10-20-11-8-17)14-19-9-3-6-15-4-1-2-5-16(15)12-19/h1-2,4-5H,3,6-14,18H2
InChIKeyYYQQRKAVEIISCT-UHFFFAOYSA-N
XLogP2.19
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.41
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine?
The IUPAC name of [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine (CID 63152906) is [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine.
What is the SMILES notation for [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine?
The canonical SMILES for [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine is NCC1(CN2CCCc3ccccc3C2)CCOCC1.
What is the InChIKey of [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine?
The InChIKey is YYQQRKAVEIISCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O/c18-13-17(7-10-20-11-8-17)14-19-9-3-6-15-4-1-2-5-16(15)12-19/h1-2,4-5H,3,6-14,18H2.
What are the key properties of [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine?
[4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine has a molecular weight of 274.41 g/mol, XLogP of 2.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,3,4,5-tetrahydro-2-benzazepin-2-ylmethyl)oxan-4-yl]methanamine is sourced from PubChem (CID 63152906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).