1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine

C16H21N3O — CID 104955892

IUPAC1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
SMILESCc1cccc2c1OCCCC2Nc1cn(C)nc1C
InChIInChI=1S/C16H21N3O/c1-11-6-4-7-13-14(8-5-9-20-16(11)13)17-15-10-19(3)18-12(15)2/h4,6-7,10,14,17H,5,8-9H2,1-3H3
InChIKeyZXXRIXKXSAIYON-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.36
Rot. Bonds2

About 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine

1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine (PubChem CID 104955892) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine.

Molecular Properties

Compound Name1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
PubChem CID104955892
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine
SMILESCc1cccc2c1OCCCC2Nc1cn(C)nc1C
InChIInChI=1S/C16H21N3O/c1-11-6-4-7-13-14(8-5-9-20-16(11)13)17-15-10-19(3)18-12(15)2/h4,6-7,10,14,17H,5,8-9H2,1-3H3
InChIKeyZXXRIXKXSAIYON-UHFFFAOYSA-N
XLogP3.36
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine with MolForge

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Related Compounds

N-(5-fluoro-2-methylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43764151
9-methyl-N-(4-methylphenyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43765820
1-methyl-5-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pyridin-2-one
CID 60932042
4-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperazin-1-amine
CID 83009870
1-methyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)piperidin-4-amine
CID 43775843
N-cyclohexyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43756033
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
N-(1,1-dioxo-3,4-dihydro-2H-thiochromen-4-yl)-1,3-dimethylpyrazol-4-amine
CID 104955857
N'-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)ethane-1,2-diamine
CID 60888767
N-(cyclopentylmethyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775582
N-(3-ethynylphenyl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43755542
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 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine?
The IUPAC name of 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine (CID 104955892) is 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine.
What is the SMILES notation for 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine?
The canonical SMILES for 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine is Cc1cccc2c1OCCCC2Nc1cn(C)nc1C.
What is the InChIKey of 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine?
The InChIKey is ZXXRIXKXSAIYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-11-6-4-7-13-14(8-5-9-20-16(11)13)17-15-10-19(3)18-12(15)2/h4,6-7,10,14,17H,5,8-9H2,1-3H3.
What are the key properties of 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine?
1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine has a molecular weight of 271.36 g/mol, XLogP of 3.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-N-(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)pyrazol-4-amine is sourced from PubChem (CID 104955892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).