2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol

C18H29NO2 — CID 103904602

IUPAC2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNC1CCCOc2c(C)cccc21
InChIInChI=1S/C18H29NO2/c1-4-18(5-2,13-20)12-19-16-10-7-11-21-17-14(3)8-6-9-15(16)17/h6,8-9,16,19-20H,4-5,7,10-13H2,1-3H3
InChIKeyQGQINPZHJKSZSQ-UHFFFAOYSA-N
MW291.43 g/mol
LogP3.60
Rot. Bonds6

About 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol

2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol (PubChem CID 103904602) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
PubChem CID103904602
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Name2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNC1CCCOc2c(C)cccc21
InChIInChI=1S/C18H29NO2/c1-4-18(5-2,13-20)12-19-16-10-7-11-21-17-14(3)8-6-9-15(16)17/h6,8-9,16,19-20H,4-5,7,10-13H2,1-3H3
InChIKeyQGQINPZHJKSZSQ-UHFFFAOYSA-N
XLogP3.60
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol (CID 103904602) is 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol is CCC(CC)(CO)CNC1CCCOc2c(C)cccc21.
What is the InChIKey of 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol?
The InChIKey is QGQINPZHJKSZSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-4-18(5-2,13-20)12-19-16-10-7-11-21-17-14(3)8-6-9-15(16)17/h6,8-9,16,19-20H,4-5,7,10-13H2,1-3H3.
What are the key properties of 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol?
2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol has a molecular weight of 291.43 g/mol, XLogP of 3.60, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]methyl]butan-1-ol is sourced from PubChem (CID 103904602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).