9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C16H21NO — CID 106224692

IUPAC9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#CC(CC)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C16H21NO/c1-4-13(5-2)17-15-10-7-11-18-16-12(3)8-6-9-14(15)16/h1,6,8-9,13,15,17H,5,7,10-11H2,2-3H3
InChIKeyZNGMYTHJLMQFQW-UHFFFAOYSA-N
MW243.35 g/mol
LogP3.21
Rot. Bonds3

About 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 106224692) has the molecular formula C16H21NO and a molecular weight of 243.35 g/mol. Its IUPAC name is 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID106224692
Molecular FormulaC16H21NO
Molecular Weight243.35 g/mol
Exact Mass243.16
IUPAC Name9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESC#CC(CC)NC1CCCOc2c(C)cccc21
InChIInChI=1S/C16H21NO/c1-4-13(5-2)17-15-10-7-11-18-16-12(3)8-6-9-14(15)16/h1,6,8-9,13,15,17H,5,7,10-11H2,2-3H3
InChIKeyZNGMYTHJLMQFQW-UHFFFAOYSA-N
XLogP3.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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

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Launch Full Analysis

Related Compounds

(2R)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butan-1-ol
CID 103922465
9-methyl-N-(3-methylbutan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43773923
9-methyl-N-(4-methylpentan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43775765
N-(3,3-dimethylbutan-2-yl)-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104827930
N-[(1R)-1-cyclopentylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81395681
N-[(1S)-1-cyclohexylethyl]-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 81390991
9-methyl-N-(1-methylsulfonylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 64630387
9-methyl-N-(1-methylsulfinylpropan-2-yl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 104537553
3-ethyl-1-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]pentan-2-ol
CID 103783046
N-butyl-9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
CID 43759380
3-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]butanamide
CID 115867765
methyl (2S)-2-[(9-methyl-2,3,4,5-tetrahydro-1-benzoxepin-5-yl)amino]propanoate
CID 43786783

Frequently Asked Questions

What is the IUPAC name of 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 106224692) is 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is C#CC(CC)NC1CCCOc2c(C)cccc21.
What is the InChIKey of 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is ZNGMYTHJLMQFQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO/c1-4-13(5-2)17-15-10-7-11-18-16-12(3)8-6-9-14(15)16/h1,6,8-9,13,15,17H,5,7,10-11H2,2-3H3.
What are the key properties of 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 243.35 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-methyl-N-pent-1-yn-3-yl-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 106224692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).