9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H27NO — CID 63822737

IUPAC9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCC1(C)CCCC1
InChIInChI=1S/C18H27NO/c1-14-7-5-8-15-16(9-6-12-20-17(14)15)19-13-18(2)10-3-4-11-18/h5,7-8,16,19H,3-4,6,9-13H2,1-2H3
InChIKeyDUUPFFXOMLYYPE-UHFFFAOYSA-N
MW273.42 g/mol
LogP4.38
Rot. Bonds3

About 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 63822737) has the molecular formula C18H27NO and a molecular weight of 273.42 g/mol. Its IUPAC name is 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID63822737
Molecular FormulaC18H27NO
Molecular Weight273.42 g/mol
Exact Mass273.21
IUPAC Name9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NCC1(C)CCCC1
InChIInChI=1S/C18H27NO/c1-14-7-5-8-15-16(9-6-12-20-17(14)15)19-13-18(2)10-3-4-11-18/h5,7-8,16,19H,3-4,6,9-13H2,1-2H3
InChIKeyDUUPFFXOMLYYPE-UHFFFAOYSA-N
XLogP4.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.42
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 63822737) is 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NCC1(C)CCCC1.
What is the InChIKey of 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is DUUPFFXOMLYYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO/c1-14-7-5-8-15-16(9-6-12-20-17(14)15)19-13-18(2)10-3-4-11-18/h5,7-8,16,19H,3-4,6,9-13H2,1-2H3.
What are the key properties of 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 273.42 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-[(1-methylcyclopentyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 63822737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).