(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate

C17H24N2O2 — CID 123576857

IUPAC(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate
SMILESCc1cccc(C)c1OC(=O)NC1CCC=CCCC1N
InChIInChI=1S/C17H24N2O2/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20)
InChIKeyJAINIVUPXBKMEM-UHFFFAOYSA-N
MW288.39 g/mol
LogP3.22
Rot. Bonds2

About (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate

(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate (PubChem CID 123576857) has the molecular formula C17H24N2O2 and a molecular weight of 288.39 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate.

Molecular Properties

Compound Name(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate
PubChem CID123576857
Molecular FormulaC17H24N2O2
Molecular Weight288.39 g/mol
Exact Mass288.18
IUPAC Name(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate
SMILESCc1cccc(C)c1OC(=O)NC1CCC=CCCC1N
InChIInChI=1S/C17H24N2O2/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20)
InChIKeyJAINIVUPXBKMEM-UHFFFAOYSA-N
XLogP3.22
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetonitrile;(1R,2S,5E)-cyclooct-5-ene-1,2-diamine;(2,5-dioxopyrrolidin-1-yl) (2-methylphenyl) carbonate;(2-methylphenyl) N-[(1R,4E,8S)-8-aminocyclooct-4-en-1-yl]carbamate
CID 158149597
(3,4,5-trimethoxyphenyl)methyl N-[(1S,8S)-8-aminocyclooct-4-en-1-yl]carbamate
CID 123601824
phenyl N-(2-aminocycloheptyl)carbamate
CID 63259010
benzyl N-[(1R,2R)-2-aminocyclobutyl]carbamate
CID 135393121
(2,6-dimethylphenyl) 2-bromopropanoate
CID 167289802
benzyl N-[(1R,2R)-2-aminocyclopentyl]carbamate
CID 44625936
N-[(1R,2R)-2-aminocyclohexyl]-2-(2-methylphenyl)acetamide
CID 93452351
(2,6-dimethylphenyl) N-[2-(methylamino)ethyl]carbamate
CID 83822836
(2,6-dimethylphenyl) N-(cyanomethyl)carbamate
CID 112709050
methyl N-[(1S,3E,8R)-8-aminocyclooct-3-en-1-yl]carbamate
CID 90183086
benzyl N-[(1S,2R)-2-aminocyclohexyl]carbamate;oxalic acid
CID 91810202
[4-[[3-hydroxy-2-methyl-6-[[3,5,12-trihydroxy-3-(2-hydroxyacetyl)-10-methoxy-6,11-dioxo-2,4-dihydro-1H-tetracen-1-yl]oxy]oxan-4-yl]carbamoyloxymethyl]-2,6-dimethylphenyl] N-[(4E)-8-aminocyclooct-4-en-1-yl]carbamate
CID 140647162

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate?
The IUPAC name of (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate (CID 123576857) is (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate.
What is the SMILES notation for (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate?
The canonical SMILES for (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate is Cc1cccc(C)c1OC(=O)NC1CCC=CCCC1N.
What is the InChIKey of (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate?
The InChIKey is JAINIVUPXBKMEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O2/c1-12-8-7-9-13(2)16(12)21-17(20)19-15-11-6-4-3-5-10-14(15)18/h3-4,7-9,14-15H,5-6,10-11,18H2,1-2H3,(H,19,20).
What are the key properties of (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate?
(2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate has a molecular weight of 288.39 g/mol, XLogP of 3.22, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dimethylphenyl) N-(8-aminocyclooct-4-en-1-yl)carbamate is sourced from PubChem (CID 123576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).