N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C17H25NO — CID 43756033

IUPACN-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCCCC1
InChIInChI=1S/C17H25NO/c1-13-7-5-10-15-16(11-6-12-19-17(13)15)18-14-8-3-2-4-9-14/h5,7,10,14,16,18H,2-4,6,8-9,11-12H2,1H3
InChIKeyJJJOWHRRGZJPBJ-UHFFFAOYSA-N
MW259.39 g/mol
LogP4.13
Rot. Bonds2

About N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 43756033) has the molecular formula C17H25NO and a molecular weight of 259.39 g/mol. Its IUPAC name is N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound NameN-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID43756033
Molecular FormulaC17H25NO
Molecular Weight259.39 g/mol
Exact Mass259.19
IUPAC NameN-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESCc1cccc2c1OCCCC2NC1CCCCC1
InChIInChI=1S/C17H25NO/c1-13-7-5-10-15-16(11-6-12-19-17(13)15)18-14-8-3-2-4-9-14/h5,7,10,14,16,18H,2-4,6,8-9,11-12H2,1H3
InChIKeyJJJOWHRRGZJPBJ-UHFFFAOYSA-N
XLogP4.13
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.39
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

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Launch Full Analysis

Related Compounds

4-[[(5S)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl]amino]cyclohexan-1-ol
CID 93282055
1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
CID 43775843
N-(1,1-dioxothian-4-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43778673
9-methyl-N-(2-methyloxan-4-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 103907165
N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-cyclopropyl-9-ethoxy-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43512365
9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43765820
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]cyclopentane-1-carbonitrile
CID 62963660

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 43756033) is N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Cc1cccc2c1OCCCC2NC1CCCCC1.
What is the InChIKey of N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is JJJOWHRRGZJPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO/c1-13-7-5-10-15-16(11-6-12-19-17(13)15)18-14-8-3-2-4-9-14/h5,7,10,14,16,18H,2-4,6,8-9,11-12H2,1H3.
What are the key properties of N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 259.39 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 43756033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).