7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C13H18ClNO — CID 43512033

IUPAC7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C)cc(Cl)cc21
InChIInChI=1S/C13H18ClNO/c1-3-15-12-5-4-6-16-13-9(2)7-10(14)8-11(12)13/h7-8,12,15H,3-6H2,1-2H3
InChIKeyLLCPLGXBHNLNFT-UHFFFAOYSA-N
MW239.75 g/mol
LogP3.47
Rot. Bonds2

About 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512033) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512033
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCNC1CCCOc2c(C)cc(Cl)cc21
InChIInChI=1S/C13H18ClNO/c1-3-15-12-5-4-6-16-13-9(2)7-10(14)8-11(12)13/h7-8,12,15H,3-6H2,1-2H3
InChIKeyLLCPLGXBHNLNFT-UHFFFAOYSA-N
XLogP3.47
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

7-chloro-N-cyclopropyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512030
N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)methanesulfonamide
CID 22391796
6-bromo-N-ethyl-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 63213338
9-bromo-7-chloro-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512564
7-chloro-N-ethyl-2,3,4,5-tetrahydrobenzo[i][1]benzoxepin-5-amine
CID 43804602
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990299
7,9-dibromo-N-ethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64720631
5-chloro-N-cyclopropyl-7-methyl-2,3-dihydro-1-benzofuran-3-amine
CID 43512040
N-butyl-N-(7-chloro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethanesulfonamide
CID 22391801
6-bromo-8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 63213374
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
9-methyl-N-[(2-methylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 60912773

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512033) is 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCNC1CCCOc2c(C)cc(Cl)cc21.
What is the InChIKey of 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is LLCPLGXBHNLNFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-3-15-12-5-4-6-16-13-9(2)7-10(14)8-11(12)13/h7-8,12,15H,3-6H2,1-2H3.
What are the key properties of 7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
7-chloro-N-ethyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 239.75 g/mol, XLogP of 3.47, 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-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).