6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C14H20BrNO — CID 107285280

IUPAC6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(Br)c2c1OCCCC2NC(C)C
InChIInChI=1S/C14H20BrNO/c1-9(2)16-12-5-4-8-17-14-10(3)6-7-11(15)13(12)14/h6-7,9,12,16H,4-5,8H2,1-3H3
InChIKeyPCORQAVSMXQNGF-UHFFFAOYSA-N
MW298.22 g/mol
LogP3.97
Rot. Bonds2

About 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 107285280) has the molecular formula C14H20BrNO and a molecular weight of 298.22 g/mol. Its IUPAC name is 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID107285280
Molecular FormulaC14H20BrNO
Molecular Weight298.22 g/mol
Exact Mass297.07
IUPAC Name6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1ccc(Br)c2c1OCCCC2NC(C)C
InChIInChI=1S/C14H20BrNO/c1-9(2)16-12-5-4-8-17-14-10(3)6-7-11(15)13(12)14/h6-7,9,12,16H,4-5,8H2,1-3H3
InChIKeyPCORQAVSMXQNGF-UHFFFAOYSA-N
XLogP3.97
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.22
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Related Compounds

6-bromo-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-ol
CID 107287206
9-bromo-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512414
N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512134
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-ol
CID 107287207
5-bromo-7,8-difluoro-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 107100720
(4S)-5-bromo-8-methyl-3,4-dihydro-2H-chromen-4-amine
CID 103693936
9-chloro-N-cyclopropyl-6-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512689
5,8-dibromo-6-methoxy-N-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 79415813
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990299
8-bromo-7-fluoro-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 83234979
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512693

Frequently Asked Questions

What is the IUPAC name of 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 107285280) is 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1ccc(Br)c2c1OCCCC2NC(C)C.
What is the InChIKey of 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is PCORQAVSMXQNGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrNO/c1-9(2)16-12-5-4-8-17-14-10(3)6-7-11(15)13(12)14/h6-7,9,12,16H,4-5,8H2,1-3H3.
What are the key properties of 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 298.22 g/mol, XLogP of 3.97, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 107285280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).