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

C17H27NO — CID 43512627

IUPAC6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c(C(C)C)ccc(C)c21
InChIInChI=1S/C17H27NO/c1-5-10-18-15-7-6-11-19-17-14(12(2)3)9-8-13(4)16(15)17/h8-9,12,15,18H,5-7,10-11H2,1-4H3
InChIKeyMEUBSWSZEAPNOO-UHFFFAOYSA-N
MW261.41 g/mol
LogP4.33
Rot. Bonds4

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

6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43512627) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43512627
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCCCNC1CCCOc2c(C(C)C)ccc(C)c21
InChIInChI=1S/C17H27NO/c1-5-10-18-15-7-6-11-19-17-14(12(2)3)9-8-13(4)16(15)17/h8-9,12,15,18H,5-7,10-11H2,1-4H3
InChIKeyMEUBSWSZEAPNOO-UHFFFAOYSA-N
XLogP4.33
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

9-fluoro-6-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64855372
7-methyl-4-propan-2-yl-N-propyl-2,3-dihydro-1-benzofuran-3-amine
CID 54909810
8,9-dimethyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512197
N-ethyl-6-fluoro-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 102990299
N-cyclopropyl-6,9-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512134
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
9-chloro-N,6-dimethyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512693
N,8-dimethyl-5-propan-2-yl-3,4-dihydro-2H-chromen-4-amine
CID 61037728
8-methyl-5-propan-2-yl-2,3-dihydro-1,4-benzodioxine
CID 12621940
8-methyl-N-propyl-3,4-dihydro-2H-chromen-4-amine
CID 43511874
8-methyl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 79983235
6-bromo-9-methyl-N-propan-2-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 107285280

Frequently Asked Questions

What is the IUPAC name of 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43512627) is 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is CCCNC1CCCOc2c(C(C)C)ccc(C)c21.
What is the InChIKey of 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is MEUBSWSZEAPNOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO/c1-5-10-18-15-7-6-11-19-17-14(12(2)3)9-8-13(4)16(15)17/h8-9,12,15,18H,5-7,10-11H2,1-4H3.
What are the key properties of 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 261.41 g/mol, XLogP of 4.33, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-9-propan-2-yl-N-propyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43512627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).