7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine

C16H18ClNO — CID 43804602

IUPAC7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
SMILESCCNC1CCCOc2c1cc(Cl)c1ccccc21
InChIInChI=1S/C16H18ClNO/c1-2-18-15-8-5-9-19-16-12-7-4-3-6-11(12)14(17)10-13(15)16/h3-4,6-7,10,15,18H,2,5,8-9H2,1H3
InChIKeyCLKHVJRAVTYLOM-UHFFFAOYSA-N
MW275.78 g/mol
LogP4.32
Rot. Bonds2

About 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine

7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine (PubChem CID 43804602) has the molecular formula C16H18ClNO and a molecular weight of 275.78 g/mol. Its IUPAC name is 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine.

Molecular Properties

Compound Name7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
PubChem CID43804602
Molecular FormulaC16H18ClNO
Molecular Weight275.78 g/mol
Exact Mass275.11
IUPAC Name7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
SMILESCCNC1CCCOc2c1cc(Cl)c1ccccc21
InChIInChI=1S/C16H18ClNO/c1-2-18-15-8-5-9-19-16-12-7-4-3-6-11(12)14(17)10-13(15)16/h3-4,6-7,10,15,18H,2,5,8-9H2,1H3
InChIKeyCLKHVJRAVTYLOM-UHFFFAOYSA-N
XLogP4.32
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.78
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-7-chloro-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-ol
CID 79014442
7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512033
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64720631
9-butan-2-yl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512504
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773
7-benzyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 62273514
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512564
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990299
9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 75445679
7-butyl-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 113322711
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-ethyl-7-propoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512312

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The IUPAC name of 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine (CID 43804602) is 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine.
What is the SMILES notation for 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The canonical SMILES for 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine is CCNC1CCCOc2c1cc(Cl)c1ccccc21.
What is the InChIKey of 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
The InChIKey is CLKHVJRAVTYLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO/c1-2-18-15-8-5-9-19-16-12-7-4-3-6-11(12)14(17)10-13(15)16/h3-4,6-7,10,15,18H,2,5,8-9H2,1H3.
What are the key properties of 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine?
7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine has a molecular weight of 275.78 g/mol, XLogP of 4.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine is sourced from PubChem (CID 43804602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).